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  • 4-Fluorophenylacetonitrile
Name:4-Fluorophenylacetonitrile
CAS No:459-22-3

PRODUCT DESCRIPTION

【Name】
4-Fluorophenylacetonitrile
【Iupac name】
2-(4-fluorophenyl)acetonitrile
【CAS Registry number】
459-22-3
【Synonyms】
4-Fluorobenzyl cyanide
4-Fluorophenylacetic acid nitrile
【EINECS(EC#)】
207-286-8
【Molecular Formula】
C8H6FN (Products with the same molecular formula)
【Molecular Weight】
135.14
【Inchi】
InChI=1/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
【InChIKey】
JHQBLYITVCBGTO-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1CC#N)F
【MOL File】
459-22-3.mol

Chemical and Physical Properties

【Appearance】
clear, colorless liquid.
【Density】
1.12
【Melting Point】
86
【Boiling Point】
119-120℃ (18 torr)
【Vapour】
0.0535mmHg at 25°C
【Refractive Index】
1.4987-1.5017
【Flash Point】
108℃
【Water】
insoluble in water
【Solubilities】
insoluble in water
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:135.138343 [g/mol]
Molecular Formula:C8H6FN
XLogP3:1.9
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:135.048427
MonoIsotopic Mass:135.048427
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Formal Charge:0
Complexity:139
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:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R20/21/22
【Safety Statements 】
S24/25
【HazardClass】
6.1
【Hazard Note】
Toxic
【Safety】

Poison by intravenous route. When heated to decomposition it emits very toxic fumes of F, NOx, and CN. See also FLUORIDES and NITRILES.
Hazard Codes  Xn,T,Xi 
Risk Statements  20/21/22-36/37/38-20/21/22/36/37/38 
Safety Statements  26-36-24/25-26/36/37/39 
RIDADR  UN 3276 6.1/PG 3
WGK Germany  3 
RTECS  AM0210000 
Hazard Note  Toxic 
TSCA  T 
HazardClass  6.1 
PackingGroup  III

【PackingGroup 】
III
【Transport】
UN 3276 6
【Specification】

Chemical Stability: Not available  
Conditions to Avoid: Incompatible materials.  
Incompatibilities with Other Materials Strong oxidizing agents.  
Hazardous Decomposition Products Carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen fluoride gas.  
Hazardous Polymerization Has not been reported.

【Report】
Cyanide and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.
Safety Profile

Poison by intravenous route. When heated to decomposition it emits very toxic fumes of F, NOx, and CN. See also FLUORIDES and NITRILES.
Hazard Codes  Xn,T,Xi 
Risk Statements  20/21/22-36/37/38-20/21/22/36/37/38 
Safety Statements  26-36-24/25-26/36/37/39 
RIDADR  UN 3276 6.1/PG 3
WGK Germany  3 
RTECS  AM0210000 
Hazard Note  Toxic 
TSCA  T 
HazardClass  6.1 
PackingGroup  III

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