3-Methylbenzyl cyanide - CAS 2947-60-6

Name: 3-Methylbenzyl cyanide
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-(3-methylphenyl)acetonitrile
Description:	(3-Methylphenyl)acetonitrile was used as a reactant to synthesize potential non-nucleoside reverse transcriptase inhibitors (NNRTIs) against HIV. It was also used as a reactant to prepare hepatitis C virus inhibitors.
Molecular Weight:	131.17
Molecular Formula:	C9H9N
Canonical SMILES:	CC1=CC(=CC=C1)CC#N
InChI:	InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3
InChI Key:	WOJADIOTNFDWNQ-UHFFFAOYSA-N
Boiling Point:	240-241 °C
Density:	1.002 g/cm³
Appearance:	Light yellow to colorless clear liquid
LogP:	2.06108

GHS Hazard Statement:	H302 (97.78%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-112851521-A	Method for preparing primary amine by catalytic reduction of nitrile compound with nano porous palladium catalyst	20201230
WO-2021008607-A1	Substituted 1,2,4-triazolo[4,3-a]pyridine derivative and preparation method, herbicidal composition and application thereof	20190718
WO-2021003295-A1	Modulators of hsd17b13 and methods of use thereof	20190702
CN-109485757-B	Polypropylene containing nitrile group and preparation method thereof	20181121
WO-2020048830-A1	5-aryl-3,9-diazaspiro[5.5]undecan-2-one compounds	20180903

Complexity:	142
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.073499291
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	131.073499291
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1