3-Cyanopyridine
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3-Cyanopyridine
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CAS No:
100-54-9
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Formula:
C6H4N2
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Chemical Name:
3-Cyanopyridine
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Synonyms:
3-Pyridinecarbonitrile;Nicotinonitrile;3-Cyanopyridine;Nicotinic acid nitrile;3-Pyridylcarbonitrile;3-Pyridinenitrile;3-Azabenzonitrile;3-Pyridyl cyanide;β-Cyanopyridine;NSC 17558
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CAS No:
Description
white to beige solid The cyanopyridines are as follows: 2-cyano-:A white to tan liquid or solid. Almond odor. Boilingpoint=2213℃ ; freezing/melting point=27℃ ; flashpoint=89℃ . 3-cyano-: a colorless liquid or gray crystal-line solid.ChEBI: A nitrile that is pyridine substituted by a cyano group at position 3.
OtherSolid
3-pyridinecarbonitrile is a nitrile that is pyridine substituted by a cyano group at position 3. It is a nitrile and a member of pyridines. It derives from a pyridine.
3-Cyanopyridine Basic Attributes
104.11
104.11
107711
202-863-0
X64V0K6260
17558
DTXSID1026665
NEEDLES FROM PETROLEUM ETHER|Colorless liquid
29333999
Characteristics
36.7
0.2
Colorless or white to yellow Crystalline Mass, Crystals or Chunks
1.1590 g/cm3 @ Temp: 25 °C
51 °C
206.9 °C
184 °F
1.5242 (estimate)
H2O: 140 g/L (20 ºC)
Store below +30°C.
0.296 mm Hg @ 25 deg C
2.74e-07 atm-m3/mole|Henry's Law constant = 2.74X10-7 atm-cu m/mole @ 25 °C
pKa = 1.39 at 24 °C (conjugate acid)
Safety Information
I; II; III
6.1
UN3276 Nitriles, liquid, toxic, n.o.s., HazardClass: 6.1; Labels: 6.1-Poisonous materials, TechnicalName Required, Potential Inhalation Hazard (SpecialProvision 5).
3
22-36/37/38
22-24/25-36/37/39-26
QT3030000
Xn
Incompatible with strong oxidizing agents, strong reducing agents, strong acids, strong bases.
P261-P305 + P351 + P338
H302-H315-H319-H335
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.
|Warning|H302 (100%): 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 209 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H302: Harmful if swallowed [Warning Acute toxicity, oral]|P260, P264, P270, P280, P301+P312, P305+P351+P338, P309+P311, P314, P330, P337+P313, P405, and P501
Depending on the extent of possible contact, workers should be provided with personal protective equipment. A charcoal gas mask canister respirator has been found to be effective against a 2% pyridine concentration at 30 l/min for 1 hr. Rubber and plastic gloves should not be relied upon to prevent skin contact because pyridine and many of its derivatives penetrate these materials ... . /Pyridine, homologs, and derivatives/
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
Pyridine and its derivatives cause local irritation on contact with the skin, mucous membranes and cornea. /Pyridine and its derivatives/
Toxicity
3-Pyridinecarbonitrile's production and use in organic synthesis(1) 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 37(SRC), determined from a measured log Kow of 0.36(2) and a regression-derived equation(3), indicates that 3-pyridinecarbonitrile is expected to have very high mobility in soil(SRC). Volatilization of 3-pyridinecarbonitrile from moist soil surfaces is not expected to be an important fate process(SRC) given a Henry's Law constant of 2.74X10-7 atm-cu m/mole(4). 3-Pyridinecarbonitrile is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.296 mm Hg(5). In water, the maximum pseudo-first-order rate constant and half-life for 3-pyridinecarbonitrile in an anoxic sediment slurry from the estuary of the Tansui River (Guandu, Taipei) were 9.41 per day and 1.7 hrs, respectively(6) which suggests that 3-pyridinecarbonitrile may biodegrade in soil at least under anaerobic conditions(SRC).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 37(SRC), determined from a measured log Kow of 0.36(2) and a regression-derived equation(3), indicates that 3-pyridinecarbonitrile is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon a Henry's Law constant of 2.74X10-7 atm-cu m/mole(4). According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). The maximum pseudo-first-order rate constant and half-life for 3-pyridinecarbonitrile in an anoxic sediment slurry from the estuary of the Tansui River (Guandu, Taipei) were 9.41 per day and 1.7 hrs, respectively(7) which suggests that 3-pyridinecarbonitrile may degrade in the environment at least under anaerobic conditions(SRC).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3-pyridinecarbonitrile, which has a vapor pressure of 0.296 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere(SRC). Vapor-phase 3-pyridinecarbonitrile 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 246 days(SRC), calculated from its rate constant of 6.53X10-14 cu cm/molecule-sec at 25 °C(SRC) determined using a structure estimation method(3).
The rate constant for the vapor-phase reaction of 3-pyridinecarbonitrile with photochemically-produced hydroxyl radicals has been estimated as 6.53X10-14 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 246 days at an atmospheric concn of 5X10+5 hydroxyl radicals per cu cm(1). 3-Pyridinecarbonitrile is expected to undergo slow hydrolysis in the environment based upon the slow hydrolysis of other aromatic nitriles, eg, benzonitrile(2). 3-Pyridinecarbonitrile is also not expected to directly photolyze due to the lack of absorption in the environmental UV spectrum (>290 nm)(SRC).
An estimated BCF of 3 was calculated for 3-pyridinecarbonitrile(SRC), using a log Kow of 0.36(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
36.31 L/kg|The Koc of 3-pyridinecarbonitrile is estimated as 37(SRC), using a measured log Kow of 0.36(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-pyridinecarbonitrile is expected to have very high mobility in soil(SRC).
The Henry's Law constant for 3-pyridinecarbonitrile is 2.74X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that 3-pyridinecarbonitrile is not expected to volatilize from water and moist soil surfaces(2). 3-Pyridinecarbonitrile is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.296 mm Hg(3).
Occupational exposure to 3-pyridinecarbonitrile may occur through inhalation and dermal contact with this compound at workplaces where 3-pyridinecarbonitrile is produced or used. (SRC)
3-Cyanopyridine Use and Manufacturing
Nicotinamide powder and phosphorus pentoxide are obtained by reactive distillation with a yield of 84%.
Intermediates for pharmaceuticals, pigments, resins, etc. 3-cyanopyridine is an important chemical intermediate. In the pharmaceutical industry, it is mainly used for the preparation of peripheral vasodilators-Nicotinyl alcohol.
Intermediates
(1980) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Food, beverage, and tobacco product manufacturing|3-Pyridinecarbonitrile: ACTIVE
VARIOUS TLC SYSTEMS FOR THE SEPARATION OF 2-, 3-, & 4-SUBSTITUTED PYRIDINES ARE DESCRIBED.|Pyridine and its derivatives in water and sediment were determined by gas chromatography. Recovery was 95, 90, and 84% from purified water, river water, and sediment, respectively. The detection limit was 0.001 mg/l water and 0.01 mg/l sediment. /Pyridine and its derivatives/
Computed Properties
Molecular Weight:104.11
XLogP3:0.2
Hydrogen Bond Acceptor Count:2
Exact Mass:104.037448136
Monoisotopic Mass:104.037448136
Topological Polar Surface Area:36.7
Heavy Atom Count:8
Complexity:111
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Price Analysis
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