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Your Location：Home>Product Center >> Pesticide API and intermediates >> 3-Cyanopyridine
  • 3-Cyanopyridine
Name:3-Cyanopyridine
CAS No:100-54-9

PRODUCT DESCRIPTION

【Name】
3-Cyanopyridine
【Iupac name】
pyridine-3-carbonitrile
【CAS Registry number】
100-54-9
【Synonyms】
Nicotinonitrile
Pyridine-3-carbonitrile
3-Pyridinecarbonitrile
3-cyano pyridine
3-Pyridinecarbonitrile
Nicotinonitrile
【EINECS(EC#)】
202-863-0
【Molecular Formula】
C6H4N2 (Products with the same molecular formula)
【Molecular Weight】
104.11
【Inchi】
InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
【InChIKey】
GZPHSAQLYPIAIN-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CN=C1)C#N
【MOL File】
100-54-9.mol

Chemical and Physical Properties

【Appearance】
white to off-white crystalline powder
【Density】
1.159
【Melting Point】
47-51℃
【Boiling Point】
201℃
【Vapour】
1.94mmHg at 25°C
【Refractive Index】
1.542
【Flash Point】
84℃
【Water】
140 g/L (20℃)
【Solubilities】
140 g/l
【Color/Form】
NEEDLES FROM PETROLEUM ETHER
Colorless liquid
【Stability】
Incompatible with strong oxidizing agents, strong reducing agents, strong acids, strong bases.
【HS Code】
29333999
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
MAX ABSORPTION (CYCLOHEXANE): 265 NM (LOG E= 3.35), 279 NM SHOULDER (LOG E= 2.63); SADTLER REFERENCE NUMBER: 17192 (IR, PRISM), 8720 (IR, GRATING)
IR: COB 883 (Coblentz Society Spectral Collection)
UV: SAD 5426 (Sadtler Research Laboratories Spectral Collection)
NMR: SAD 3278 (Sadtler Research Laboratories Spectral Collection)
MS: NIST 70784 (NIST/EPA MSDC Mass Spectral Database 1990 version)
【Computed Properties】
Molecular Weight:104.10936 [g/mol]
Molecular Formula:C6H4N2
XLogP3:0.2
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:104.037448
MonoIsotopic Mass:104.037448
Topological Polar Surface Area:36.7
Heavy Atom Count:8
Formal Charge:0
Complexity:111
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22;R36/37/38
【Safety Statements 】
S26;S36/37/39
【HazardClass】
6.1
【Safety】
Hazard Codes:Xn
Risk Statements:22-36/37/38
22:Harmful if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:22-24/25-36/37/39-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany:3
HS Code:29333999
Hazardous Substances Data:100-54-9(Hazardous Substances Data)
【PackingGroup 】
I; II; III
【Skin, Eye, and Respiratory Irritations】
Pyridine and its derivatives cause local irritation on contact with the skin, mucous membranes and cornea. /Pyridine and its derivatives/
【Transport】
HAZARD
【Other Preventative Measures】
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.
【Protective Equipment and Clothing】
Pyridine and its derivatives cause local irritation on contact with the skin, mucous membranes and cornea. /Pyridine and its derivatives/
【Specification】

white to beige solid
Safety Statements:22-24/25-36/37/39-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
【Octanol/Water Partition Coefficient】
log Kow = 0.36
【Disposal Methods】
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.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

VAPOR PHASE AMMOXIDATION OF 3-METHYLPYRIDINE WITH AMMONIA IN THE PRESENCE OF AIR
U.S. Production

(1980) PROBABLY GREATER THAN 2.27X10+6 GRAMS
【Usage】

Org synthesis.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
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 deg 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 deg C(SRC) determined using a structure estimation method(3).

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