2-Chlorobenzyl cyanide - CAS 2856-63-5

Name: 2-Chlorobenzyl cyanide
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-(2-chlorophenyl)acetonitrile
Description:	2-Chlorobenzyl cyanide was used in the synthesis of clopidogrel, platelet aggregation inhibitor. It can also be used to synthesize non-peptide CCR1 receptor antagonists.
Molecular Weight:	151.59
Molecular Formula:	C8H6ClN
Canonical SMILES:	C1=CC=C(C(=C1)CC#N)Cl
InChI:	InChI=1S/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
InChI Key:	MRDUURPIPLIGQX-UHFFFAOYSA-N
Boiling Point:	240-242 °C
Melting Point:	21-24 °C
Flash Point:	107.7°C
Purity:	97 %
Density:	1.17 g/cm³
Appearance:	Clear slightly yellow liquid after melting
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00001898
LogP:	2.40608
Refractive Index:	1.5425-1.5445
Stability:	Stable at room temperature in closed containers under normal storage and handling conditions.
Vapor Pressure:	0.0177mmHg at 25°C

GHS Hazard Statement:	H301 (91.49%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P284, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P311, P312, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-2020087235-A1	Systems and methods for producing coenzyme q10	20180806
WO-2020029017-A1	Systems and methods for producing coenzyme q10	20180806
US-2020055831-A1	Heterocyclic p2x7 antagonists	20170503
EP-3609869-A1	Substituted n-arylethyl-2-arylquinoline-4-carboxamides and use thereof	20170410
EP-3609870-A1	Substituted n-arylethyl-2-aminoquinoline-4-carboxamides and use thereof	20170410

PMID	Publication Date	Title	Journal
21582417	20090306	O,O'-Diethyl {(Z)-[(2-chloro-phen-yl)(cyano)methyl-ene]amino-oxy}thio-phospho-nate	Acta crystallographica. Section E, Structure reports online
19287539	20080101	Characterisation of the substrate specificity of the nitrile hydrolyzing system of the acidotolerant black yeast Exophiala oligosperma R1	Studies in mycology

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.0188769
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	151.0188769
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2