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  • 3-Chlorobenzyl cyanide
Name:3-Chlorobenzyl cyanide
CAS No:1529-41-5

PRODUCT DESCRIPTION

【Name】
3-Chlorobenzyl cyanide
【Iupac name】
2-(3-chlorophenyl)acetonitrile
【CAS Registry number】
1529-41-5
【Synonyms】
(3-Chlorophenyl)acetonitrile
Benzeneacetonitrile, 3-chloro-
3-Cyanobenzylchloride
m-Chlorobenzylcyanide
m-cyanobenzyl chloride
【EINECS(EC#)】
216-213-9
【Molecular Formula】
C8H6ClN (Products with the same molecular formula)
【Molecular Weight】
151.59
【Inchi】
InChI=1/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
【InChIKey】
GTIKLPYCSAMPNG-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC(=C1)Cl)CC#N
【MOL File】
1529-41-5.mol

Chemical and Physical Properties

【Appearance】
Clear colorless to faint yellow liquid.
【Density】
1.19
【Melting Point】
12-14℃
【Boiling Point】
276-278℃
【Vapour】
0.00704mmHg at 25°C
【Refractive Index】
1.5417-1.5437
【Flash Point】
276-278 oC
【Solubilities】
Insoluble
【Stability】
Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, strong reducing agents.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:151.59294 [g/mol]
Molecular Formula:C8H6ClN
XLogP3:2.5
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:151.018877
MonoIsotopic Mass:151.018877
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:6

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R23/24/25;R36/37/38
【Safety Statements 】
S28;S36/37/39;S45
【HazardClass】
6.1
【PackingGroup 】
II
【Transport】
UN 3276 6.1/PG 1

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