2-(Chloromethyl)benzonitrile - CAS 612-13-5

Name: 2-(Chloromethyl)benzonitrile
Brand: BOC Sciences
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Catalog:	BB031001
Product Name:	2-(Chloromethyl)benzonitrile
CAS:	612-13-5
Synonyms:	2-(chloromethyl)benzonitrile; 2-(chloromethyl)benzonitrile

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Computed Properties

IUPAC Name:	2-(chloromethyl)benzonitrile
Description:	2-(Chloromethyl)benzonitrile (CAS# 612-13-5) is a useful research chemical.
Molecular Weight:	151.59
Molecular Formula:	C8H6ClN
Canonical SMILES:	C1=CC=C(C(=C1)CCl)C#N
InChI:	InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChI Key:	ZSHNOXOGXHXLAV-UHFFFAOYSA-N
Boiling Point:	252 °C at 760 mmHg
Density:	1.18 g/cm³
MDL:	MFCD00019745
LogP:	2.29708

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Related Functional Groups

Nitrogen Compounds

[32894-07-8]C9H11NS · HCl
Benzyl thioacetimidate hydrochloride
[62838-59-9]C8H12N2
1-Cyclopentyl-1H-pyrazole
[1281984-38-0]C8H10N4O4
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[916792-07-9]C8H5BrFN
2-Bromo-4-fluoro-5-methylbenzonitrile
[2241982-86-3]C9H6ND3
3-(Phenyl-2-D)propanenitrile-2,2-D2

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GHS Hazard Statement:	H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2020244518-A1	Compound with benzyloxy aromatic ring structure, preparation method and use thereof	20190604
WO-2019196369-A1	Thiazolo-pyrimidine hiv-1 reverse transcriptase inhibitor, preparation method therefor, and uses thereof	20180412
WO-2019196370-A1	Five-membered non aromatic ring-pyrimidine hiv-1 reverse transcriptase inhibitor, preparation method therefor, and uses thereof	20180412
US-2020361954-A1	Five-membered non aromatic ring-pyrimidine hiv-1 reverse transcriptase inhibitor, preparation method therefor, and uses thereof	20180412
US-2020361959-A1	Thiazolo-pyrimidine hiv-1 reverse transcriptase inhibitor, preparation method therefor, and uses thereof	20180412

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