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Home > Encyclopedia > Methanesulfonic acid

Methanesulfonic acid

pharmaceutical raw materials
Methanesulfonic acid structure

Methanesulfonic acid 

structure
  • CAS No:

    75-75-2

  • Formula:

    CH4O3S

  • Chemical Name:

    Methanesulfonic acid

  • Synonyms:

    Methanesulfonic acid;Methylsulfonic acid;MCAT 1201;NSC 3718;Scaleva;Mesylic acid;Lutropure MAS;Lutropur MSA;Lutropur G 100;Circuposit Neutralizer 3319/4190;Methanesulfonic acids;Mesylates;Lutropur MSA 100;44209-64-5;44209-72-5;62203-24-1;87128-90-3;98527-29-8;115449-98-4;125756-91-4;1129867-34-0;1821687-51-7

  • Categories:

    Pharmaceutical Intermediates  >  Bulk Drug Intermediates

Description

It appears as colorless or slightly brown oily liquid, appearing as solid at low temperatures. It has a melting temperature of 20 °C, the boiling point of 167 °C (13.33 kPa), 122 °C (0.133 kPa),  the relative density of 1.4812 (18 ℃) and refractive index 1.4317 (16 ℃). It is soluble in water, alcohol and ether, insoluble in alkanes, benzene and toluene. It will not subject to decomposition in boiling water and hot alkaline solution. It also has strong corrosion effect against the metal iron, co


Liquid


Methanesulfonic acid is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. It has a role as an Escherichia coli metabolite. It is an alkanesulfonic acid and a one-carbon compound. It is a conjugate acid of a methanesulfonate.

Methanesulfonic acid Basic Attributes

96.10570

96.11

200-898-6

12EH9M7279

3718

2585

DTXSID4026422

Solid|Liquid at room temperature

2904100000

Characteristics

62.75000

0.58480

Liquid

1.4812 g/cm3 @ Temp: 18 °C

20 °C

167 °C @ Press: 10 Torr

189ºC

1.413-1.415

In water, 1X10+6 mg/L at 20 deg C /Miscible/

Store in a tightly closed container. Keep under an argon blanket. Store in a cool, dry, well-ventilated area away from incompati

1 mm Hg ( 20 °C)

3.3 (vs air)

LD50 orally in Rabbit: 649 mg/kg LD50 dermal Rabbit 200 - 2000 mg/kg

Electrolysis of a mixture /of hydrogen fluoride and methanesulfonic acid/ produced oxygen difluoride which exploded.

Henry's Law constant = 1.26X10-8 atm-cu m/mol at 25 °C (est)

pKa = -1.86

Not hydrolyzed by boiling water or hot aqueous alkali|Thermally stable at moderately elevated temperatures.|Liquid molar volume = 0.065051 cu meter/kmol|Hydroxyl radical reaction rate constant = 2.76X10-13 cu cm/molec-sec at 25 °C (est)

> 500 °C at 1013 mm Hg

Corrosive to iron, steel, brass, copper, lead

Safety Information

III

8

UN 2585/2586/3265

1

R34

S1/2-S26-S36-S45

PB1140000

C

Stable. Moisture sensitive. Incompatible with amines, bases, water, common metals. Releases a substantial amount of heat when diluted with water (add acid to water with care if diluting).

P301 + P312 + P330-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338

H290-H302 + H312-H314-H335

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal and plant life; and conformance with environmental and public health regulations.|Observe all federal, state, and local environmental regulations. Contact a licensed professional waste disposal service to dispose of this material. Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.

Materials to avoid: Amines, strong reducing agents, strong oxidizing agents, bases|Explosive reaction with ethyl vinyl ether.|Incompatible with hydrogen fluoride.|Methanesulfonic acid is too powerful a catalyst for O-alkylation with the vinyl ether, causing explosive polymerisation of the latter on the multimol scale. Dichloroacetic acid is a satisfactory catalyst on the 3 g mol scale.

European Chemicals Bureau; IUCLID Dataset, Methanesulphonic Acid (75-75-2) (2000 CD-ROM edition) contains information on use, toxicology, and environmental effects of this chemical as supplied to the European Union by industry.[Available from, as of October 1, 2009: http://ecb.jrc.ec.europa.eu/IUCLID-]

|Danger|H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|H290 (35.91%): May be corrosive to metals [Warning Corrosive to Metals]|P234, P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P390, P403+P233, P404, P405, and P501|Aggregated GHS information provided by 1435 companies from 28 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Warning|H302 (40.86%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 108 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H301: Toxic if swallowed [Danger Acute toxicity, oral]|P201, P202, P260, P261, P264, P270, P271, P280, P281, P301+P310, P301+P330+P331, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P308+P313, P310, P312, P321, P330, P363, P405, and P501

Respiratory protection: Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with multipurpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).|Hand protection: The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the Standard EN 374 derived from it. Handle with gloves.|Eye protection: Safety glasses.|Skin and body protection: Choose body protection according to the amount and concentration of the dangerous substance at the work place.

Lower explosive limit: 11.4% (by volume); upper explosive limit: 24.3% (by volume)|Electrolysis of a mixture /of hydrogen fluoride and methanesulfonic acid/ produced oxygen difluoride which exploded.

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.|Special protective equipment for fire-fighters: Wear self contained breathing apparatus for fire fighting if necessary.

SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a permitted wastewater treatment facility is acceptable only after review by the governing authority and assurance that "pass through" violations will not occur. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must be evaluated in accordance with EPA 40 CFR Part 261, specifically Subpart B, in order to determine the appropriate local, state and federal requirements for disposal.|Personal precautions: Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Environmental precautions: Do not let product enter drains. Methods for cleaning up: Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed containers for disposal.

Hygiene measures: Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.|In case of skin contact: Take off contaminated clothing and shoes immediately. Wash off with soap and plenty of water. Consult a physician.|In case of eye contact: Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

Methanesulfonic acid is shipped in tank trucks and in plastic 55-gal drums or smaller containers with polyethylene inserts.|The freight classification is Alkyl Sulfonic Acid, Liquid; 8 Corrosive Material, UN 2586, Chemical N01BN.

URBAN/SUBURBAN: Methanesulfonic acid concentration in air particle samples collected from atop an office building in Kobe City, Japan, 1 km distant from Osaka Bay(1).|RURAL/REMOTE: Methanesulfonic acid had sub-micrometer-aerosol concentration peaks of approximately 0.47 and 0.4 mol/cu m in February and December, respectively, in the atmosphere at Cape Grim off of Australia in 1989(1). Methanesulfonic acid was found at the highest levels in atmospheric samples collected around noon and concentrated in the smaller size particles (0.25-2 um in diameter) at concentrations of 5.3, 5.5, and 15.7 ng/cu meter in samples taken from the Southern Bahamas, the Northern Bahamas, and the Sargasso Sea, respectively(2). Methanesulfonic acid was found in Germany at concentrations of 0.02 - 0.43 ug/cu m in atmospheric samples taken in October and November of 1978(3). Aerosol methanesulfonic acid was detected at six stations in the Pacific at mean concentrations of 0.097, 0.029, 0.044, 0.026, 0.021, and 0.024 ug/cu m(4). Aerosol methanesulfonic acid has been found at mean concentrations of 9.27X10-9 and 1.14X10-9 mol/cu m in July of 1985 and December of 1986 in the marine atmosphere of the British Isles(5).|RURAL/REMOTE: Methanesulfonic acid was detected in 62 out of 62 air samples collected from the UK to Antarctica between Mar 10, 1992 to Oct 1, 1993 at concentrations ranging from 1.72 to 362 ng/cu m, average 77 ng/cu m(1). Methanesulfonic acid was detected in 18 out of 18 air samples collected from the UK to the Falkland Islands between Mar 10, 1992 to Jan 11, 1992 at concentrations ranging from 1.72 to 39.7 ng/cu m, average 14.3 ng/cu m(1). Methanesulfonic acid was detected in 44 out of 44 air samples collected from areas south of the Falkland Islands between May 11, 1992 to Oct 1, 1993 at concentrations ranging from 1.94 to 362 ng/cu m, average 103 ng/cu m(1). Methanesulfonic acid was detected in 23 out of 23 air samples collected from the Halley Bay in the east Weddell Sea between Aug 12, 1992 to Oct 1, 1993 at concentrations ranging from 2.48 to 362 ng/cu m, average 136 ng/cu m(1). Methanesulfonic acid was detected in the upper limit of 39 samples collected from the Atlantic ocean between March 1987 to September 1988 at concentrations ranging from 3.9-8.5 ng/cu m(2). Methanesulfonic acid was detected in the upper limit of 4 samples collected from the English channel between April 1987 to September 1988 at concentrations ranging from 13.8-24.3 ng/cu m(2). Methanesulfonic acid was detected in the upper limit of 43 samples collected from the North Sea between April 1986 to April 1989 at concentrations ranging from 12.8 to 66.2 ng/cu m(2).

Toxicity

LC50 Rat inhalation 330 ppm for 6 hr|LD50 Rat oral 200-400 mg/kg|LD50 Mouse oral 6200 mg/kg (neutralized 70% Methanesulfonic acid)|LD50 Guinea pig dermal > 2,000 mg/kg|For more Non-Human Toxicity Values (Complete) data for Methanesulfonic acid (6 total), please visit the HSDB record page.

Methanesulfonic acid is produced by atmospheric hydrolysis of dimethyl sulfoxide(1), which itself is produced from the atmospheric photochemical oxidation of dimethyl sulfide, which comes from marine algae and salt marsh plants(2).

Methanesulfonic acid's production and use as a catalyst in esterification, alkylation, olefin polymerization, peroxidation reactions(1) and as a solvent(2) may result in its release to the environment through various waste streams(SRC).

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1(SRC), determined from a structure estimation method(2), indicates that methanesulfonic acid is expected to have very mobility in soil(SRC). The pKa of methanesulfonic acid is -1.86(3), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4). Volatilization from moist soil is not expected because the acid exists as an anion and anions do not volatilize. Methanesulfonic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.28X10-4 mm Hg at 25 °C(5). Utilizing the Japanese MITI test, 100% of the Theoretical BOD was reached in four weeks(6) indicating that biodegradation is an important environmental fate process in soil(SRC).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1(SRC), determined from a structure estimation method(2), indicates that methanesulfonic acid is not expected to adsorb to suspended solids and sediment(SRC). A pKa of -1.86(3) indicates methanesulfonic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(4). Methanesulfonic acid is miscible with water(5) and therefore bioconcentration in aquatic organisms is low(SRC). Utilizing the Japanese MITI test, 100% of the Theoretical BOD was reached in four weeks(6) indicating that biodegradation is an important environmental fate process in water(SRC).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), methanesulfonic acid, which has a measured vapor pressure of 4.28X10-4 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase methanesulfonic acid is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 58 days(SRC), calculated from its rate constant of 2.8X10-13 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Methanesulfonic acid does not contain chromophores that absorb at wavelengths >290 nm(4) and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

The rate constant for the vapor-phase reaction of methanesulfonic acid with photochemically-produced hydroxyl radicals has been estimated as 2.8X10-13 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 58 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Methanesulfonic acid is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). Methanesulfonic acid does not contain chromophores that absorb at wavelengths >290 nm(2) and therefore is not expected to direct photolysis by sunlight(SRC).

Methanesulfonic acid is miscible with water(1) and therefore bioconcentration in aquatic organisms is low(SRC).

Using a structure estimation method based on molecular connectivity indices(1), the Koc of methanesulfonic acid can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that methanesulfonic acid is expected to have very high mobility in soil. The pKa of methanesulfonic acid is -1.86(3), indicating that this compound will almost entirely exist in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).

A pKa of -1.86(1) indicates methanesulfonic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces or moist soil surfaces is not expected to be an important fate process(2). Methanesulfonic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 4.28X10-4 mm Hg(3).

RAINWATER: Methanesulfonic acid was detected in rainwater ranging from 41.9 (July 1996) to 1325.8 (December 1996) neq/L (volume weighted monthly mean concentrations) collected at Amsterdam Island in the Southern Indian Ocean, sampled from December 1995 to February 1997(1).|ICE/SNOW: The methanesulfonate ion was found to be present at a mean concentration of 0.08 microequivalents/L and ranged between 0.006 and 0.28 microequivalents/L in Antarctic ice from Law Dome(1).

NIOSH (NOES Survey 1981-1983) has statistically estimated that 8,084 workers (1,393 of these were female) were potentially exposed to methanesulfonic acid in the US(1). Occupational exposure to methane sulfonic acid may occur through inhalation and dermal contact with this compound at workplaces where methanesulfonic acid is produced or used. Monitoring data indicate that the general population may be exposed to methanesulfonic acid via inhalation of ambient air(SRC).

Drug Information

Not absorbed /through skin/; excreted /unchanged/ in rats after 1 g/kg administered sc. /From table/

Marinosulfonomonas methylotropha strain TR3 is a marine methylotroph that uses methanesulfonic acid (MSA) as a sole carbon and energy source. The genes from M. methylotropha strain TR3 encoding methanesulfonate monooxygenase, the enzyme responsible for the initial oxidation of MSA to formaldehyde and sulfite, were cloned and sequenced. They were located on two gene clusters on the chromosome of this bacterium. A 5.0-kbp HindIII fragment contained msmA, msmB, and msmC, encoding the large and small subunits of the hydroxylase component and the ferredoxin component, respectively, of the methanesulfonate monooxygenase, while a 6.5-kbp HindIII fragment contained duplicate copies of msmA and msmB, as well as msmD, encoding the reductase component of methanesulfonate. Both sets of msmA and msmB genes were virtually identical, and the derived msmA and msmB sequences of M. methylotropha strain TR3, compared with the corresponding hydroxylase from the terrestrial MSA utilizer Methylosulfonomonas methylovora strain M2 were found to be 82 and 69% identical. The msmA gene was investigated as a functional gene probe for detection of MSA-utilizing bacteria. PCR primers spanning a region of msmA which encoded a unique Rieske [2Fe-2S] binding region were designed. These primers were used to amplify the corresponding msmA genes from newly isolated Hyphomicrobium, Methylobacterium, and Pedomicrobium species that utilized MSA, from MSA enrichment cultures, and from DNA samples extracted directly from the environment. The high degree of identity of these msmA gene fragments, compared to msmA sequences from extant MSA utilizers, indicated the effectiveness of these PCR primers in molecular microbial ecology.

Methylating agents are potent carcinogens that are mutagenic and cytotoxic towards bacteria and mammalian cells. Their effects can be ascribed to an ability to modify DNA covalently. Pioneering studies of the chemical reactivity of methylating agents towards DNA components and their effectiveness as animal carcinogens identified O(6)-methylguanine (O(6)meG) as a potentially important DNA lesion. Subsequent analysis of the effects of methylating carcinogens in bacteria and cultured mammalian cells - including the discovery of the inducible adaptive response to alkylating agents in Escherichia coli - have defined the contributions of O(6)meG and other methylated DNA bases to the biological effects of these chemicals. More recently, the role of O(6)meG in killing mammalian cells has been revealed by the lethal interaction between persistent DNA O(6)meG and the mismatch repair pathway. Here, ...the results which led to the identification of the biological consequences of persistent DNA O(6)meG are reviewed. ... The possible consequences for a human cell of chronic exposure to low levels of a methylating agent /are considered/. Such exposure may increase the probability that the cell's mismatch repair pathway becomes inactive. Loss of mismatch repair predisposes the cell to mutation induction, not only through uncorrected replication errors but also by methylating agents and other mutagens. /Alkylating agents/

Corrosives

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Silane, Chlorosilane, and Related Compounds/|Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Anticipate seizures and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal (refer to ingestion protocol in Section Three ... . Cover skin burns with sterile dressings after decontamination ... . /Silane, Chlorosilane, and Related Compounds/|Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Early intubation at the first sign of upper airway obstruction may be necessary. Positive-pressure ventilation techniques with a bag-valve-mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Monitor cardiac rhythm and treat arrhythmias if necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's (LR) if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Treat seizures with diazepam or lorazepam ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Silane, Chlorosilane, and related compounds/

/SIGNS AND SYMPTOMS/ Corrosive to tissues (eyes, skin, mucous membranes).|/SIGNS AND SYMPTOMS/ May be harmful if inhaled. Material is extremely destructive to the tissue of the mucous membranes and upper respiratory tract. May be harmful if absorbed through skin. Causes skin burns. Causes eye burns.

barium methanesulfonate

Methanesulfonic acid Use and Manufacturing

Methods of Manufacturing

Oxidation of methyl mercaptan|Prepared from sulfur trioxide and methane; ... by oxidn of dimethyl disulfide.

Uses

Catalyst in esterification, alkylation, olefin polymerization, peroxidation reactions, chemical intermediate to form secondary methane sulfonates from olefins, chemical intermediate for trifluoromethane sulfonic acid, methane sulfonyl chloride, as solvent.


Intermediates


Electrical and electronic products

Production

10,000,000 - 50,000,000 lb|(1977) Probably greater than 2.27X10+6 g|(1979) Probably greater than 2.27X10+6 g|Methanesulfonic acid is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).|Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#4998]|Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: Methanesulfonic acid. Aggreated National Production Volume: 1 to <10 million pounds.

Grade: 70%|Methanesulfonic acid (MSA) soln - containing 50 mg MSA (Eastman Kodak Co No 6320)/mL chloroform; prepn fresh daily.

All other basic organic chemical manufacturing|Methanesulfonic acid: ACTIVE|The popularity of MSA as an electrolyte in electrochemical applications has developed as a result of the following unique physical and chemical properties: (1) exhibits low corrosivity and is easy to handle, (2) nonoxidizing, (3) manufacturing process yields a high purity acid, (4) exceptional electrical conductivity, (5) high solubility of metal salts permits broad applications, (6) MSA-based formulations are simpler, (7) biodegradable, and (8) highly stable to heat and electrical current.

METHOD UTILIZES THE REACTION OF SULFONIC ACIDS WITH DIAZOALKANES & SUBSEQUENT SEPARATION VIA GAS CHROMATOGRAPHY.

EPA Safer Chemical Functional Use Classes -> Processing Aids and Additives|Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern|Health Hazards -> Corrosives

Computed Properties

Molecular Weight:96.11
XLogP3:-0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:95.98811516
Monoisotopic Mass:95.98811516
Topological Polar Surface Area:62.8
Heavy Atom Count:5
Complexity:92.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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