2-Aminobenzothiazole
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2-Aminobenzothiazole
structure -
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CAS No:
136-95-8
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Formula:
C7H6N2S
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Chemical Name:
2-Aminobenzothiazole
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Synonyms:
2-Benzothiazolamine;Benzothiazole,2-amino-;Benzothiazole,1-amino-;Benzothiazoline,2-imino-;2-Aminobenzothiazole;2(3H)-Benzothiazolimine;2-Benzothiazolylamine;2-Iminobenzothiazoline;1,3-Benzothiazol-2-ylamine;NSC 4670;Benzo[d]thiazol-2-amine;2-Aminobenzo[d]thiazole;ABT;SKA 1;1,3-Benzothiazol-2-amine;Cerium ionophore I;120045-46-7;35858-53-8
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CAS No:
Description
BEIGE TO GREYISH POWDER OR FLAKESOdorless gray to white powder.
An impurity of pramipexole production
2-aminobenzothiazole is an odorless gray to white powder. (NTP, 1992)
2-aminobenzothiazole is an odorless gray to white powder. (NTP, 1992)|2-aminobenzothiazole is a member of benzothiazoles.
2-Aminobenzothiazole Basic Attributes
150.2
150.20
116315
205-268-4
08K5TLY3EQ
4670
2811
DTXSID1024467
PLATES FROM WATER|LEAFLETS FROM WATER
2934200090
Characteristics
67.2
1.9
Beige to grayish Powder or Flakes
0.5 (NTP, 1992)
132 °C
190-195 °C @ Press: 0.05 Torr
139.8±23.2 °C
1.5500 (estimate)
H2O: <0.1 g/100 mL at 19 ºC;soluble in alcohol, chloroform, diethyl ether.
-20°C
0.00331mmHg at 25°C
Oral-mouse LD50: 1000 mg/kg; peritoneal-mouse LD50: 200 mg/kg
Flammable; burning produces toxic nitrogen oxides and sulfur oxide fumes
128.6 Ų [M+H]+
DISTILLS WITHOUT DECOMPOSITION
Insoluble in water.
Amines, Phosphines, and Pyridines
An amine, organosulfide. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
Safety Information
UN 2811 6.1/PG 3
2
22-36
26
DL1050000
Xn,Xi
Warehouse ventilated, low temperature and dry
Irritant
Stable under normal temperatures and pressures.
P301 + P312 + P330
H302
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
UN 2811
P301 + P312 + P330
Flash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P273, P280, P301+P312, P305+P351+P338, P330, P337+P313, P391, and P501|Aggregated GHS information provided by 94 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. SPILL: Increase, in the downwind direction, as necessary, the isolation distance shown above. FIRE: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2016)
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Toxicity
moderately toxic
2-Aminobenzothiazole's use in azo dye production and in photographic chemicals(1) may result in its release to the environment through various waste streams(SRC). 2-Aminobenzothiazole may be introduced into soils as a result of the breakdown of the herbicide methabenzthiazuron(2).
TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 1600(SRC), determined from a structure estimation method(2), indicates that 2-aminobenzothiazole will have low mobility in soil(SRC). Volatilization of 2-aminobenzothiazole from moist soil surfaces is not expected to occur(SRC) given an estimated Henry's Law constant of 1.3X10-10 atm-cu m/mole(SRC), using a fragment constant estimation method(3). The potential for volatilization of 2-aminobenzothiazole from dry soil surfaces may not exist(SRC) based on an estimated vapor pressure of 1.1X10-4 mm Hg(SRC), determined from a fragment constant method(4).|AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 1600(SRC), determined from a structure estimation method(2), indicates that 2-aminobenzothiazole should adsorb to suspended solids and sediment in water(SRC). 2-Aminobenzothiazole is not expected to volatilize from water surfaces(1,SRC) based on an estimated Henry's Law constant of 1.3X10-10 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). According to a classification scheme(5), an estimated BCF value of 19(1,SRC), from an estimated log Kow(4,SRC), suggests that bioconcentration in aquatic organisms is low(SRC). Biodegradation of 2-aminobenzothiazole in aquatic systems is not expected to occur(6).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-aminobenzothiazole, which has an estimated vapor pressure of 1.1X10-4 mm Hg at 25 °C(2,SRC), will exist solely in the vapor phase in the ambient atmosphere. Vapor-phase 2-aminobenzothiazole 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 about 0.64 hours(3,SRC).
The rate constant for the vapor-phase reaction of 2-aminobenzothiazole with photochemically-produced hydroxyl radicals has been estimated as 2.0X10-10 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 0.64 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). 2-aminobenzothiazole is not expected to undergo hydrolysis in the environment due to the lack of functional groups to hydrolyze.
An estimated BCF value of 19 was calculated for 2-aminobenzothiazole(SRC), using an estimated log Kow of 2.0(1,SRC) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms is low(SRC).
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 2-aminobenzothiazole can be estimated to be about 1600(SRC). According to a recommended classification scheme(2), this estimated Koc value suggests that 2-aminobenzothiazole has low mobility in soil(SRC).
The Henry's Law constant for 2-aminobenzothiazole is estimated as 1.3X10-10 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 2-aminobenzothiazole will be essentially nonvolatile from water surfaces(2,SRC).
Occupational exposure may occur through dermal contact with 2-aminobenzothiazole at workplaces where it is produced or used. (SRC)
Drug Information
SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and upper respiratory tract. ACUTE/CHRONIC HAZARDS: This compound is harmful by ingestion. It may cause irritation of the skin, eyes and upper respiratory tract. When heated to decomposition it emits toxic fumes of nitrogen oxides and sulfur oxides. (NTP, 1992)
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
benzo(d)thiazol-2-amine
2-Aminobenzothiazole Use and Manufacturing
By the reaction of phenylthiourea and sulfur chloride. Inhale anhydrous chloroform into a glass-lined pot, add phenylthiourea with stirring, slowly warm up to 60-63℃, distill out the aqueous chloroform, cool to 40℃, add sulfur chloride, and the gas phase temperature is not higher than 40℃ To avoid material agglomeration. After the addition was completed, the temperature was gradually increased to 61°C within 4h, and the reaction was refluxed at 61-64°C for 10h. Then it was discharged into a distillation pot containing a certain amount of water and activated carbon, and chloroform was recovered by direct steam distillation to a liquid phase temperature of 98°C and maintained for 15 minutes. After recovery, add water to dilute, add ice to cool, add liquid alkali to neutralize to pH value of 4.1, then add activated carbon and stir. After cooling and suction filtration, the filtrate is neutralized with 30% liquid alkali to a pH value of 7.0-7.6, and then cooled to 35-40°C, filtered and dried (temperature does not exceed 80°C) to obtain the finished product. Melting point 128-130℃, yield 74.4%.
An impurity of pramipexole production
2-Benzothiazolamine: ACTIVE
Computed Properties
Molecular Weight:150.20
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:150.02516937
Monoisotopic Mass:150.02516937
Topological Polar Surface Area:67.2
Heavy Atom Count:10
Complexity:129
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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