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  • Benzeneacetonitrile,2-fluoro
Name:Benzeneacetonitrile,2-fluoro
CAS No:326-62-5

PRODUCT DESCRIPTION

【Name】
Benzeneacetonitrile,2-fluoro-
【Iupac name】
2-(2-fluorophenyl)acetonitrile
【CAS Registry number】
326-62-5
【Synonyms】
Acetonitrile,(o-fluorophenyl)- (7CI,8CI)
(2-Fluorophenyl)acetonitrile
2-(2-Fluorophenyl)acetonitrile
2-Fluorobenzeneacetonitrile
2-Fluorobenzylcyanide
2-Fluorobenzylnitrile
NSC 88280
o-Fluorobenzyl cyanide
o-Fluorobenzyl nitrile
o-Fluorophenylacetonitrile
【EINECS(EC#)】
206-313-0
【Molecular Formula】
C8H6FN (Products with the same molecular formula)
【Molecular Weight】
135.14
【Inchi】
InChI=1/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
【InChIKey】
DAVJMKMVLKOQQC-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C(=C1)CC#N)F
【MOL File】
326-62-5.mol

Chemical and Physical Properties

【Appearance】
Transparent colorless liquid
【Density】
1.059
【Boiling Point】
114-117℃ (20 torr)
【Refractive Index】
1.4999-1.5019
【Flash Point】
43℃
【Solubilities】
Slightly soluble
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Flammables area
【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:147
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:7

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R10;R20/21/22
【Safety Statements 】
S16;S24/25
【HazardClass】
6.1
【Hazard Note】
Toxic
【PackingGroup 】
III
【Transport】
UN 1993 3

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