N-(Cyanomethyl)aniline - CAS 3009-97-0

Catalog:	BB020451
Product Name:	N-(Cyanomethyl)aniline
CAS:	3009-97-0
Synonyms:	2-anilinoacetonitrile; 2-anilinoacetonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-anilinoacetonitrile
Description:	N-(Cyanomethyl)aniline (CAS# 3009-97-0) is a useful building block used in the preparation of purine derivatives with ability to inhibit protein kinases by competitive displacement of ATP.
Molecular Weight:	132.16
Molecular Formula:	C8H8N2
Canonical SMILES:	C1=CC=C(C=C1)NCC#N
InChI:	InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2
InChI Key:	KAXCEFLQAYFJKV-UHFFFAOYSA-N
Boiling Point:	303.5 °C at 760 mmHg
Density:	1.112 g/cm³
Appearance:	Light brown crystalline powder
LogP:	1.69508

Publication Number	Title	Priority Date
CN-112778793-A	Pyridone dispersed orange yellow dye composition and fabric dyeing process thereof	20201231
CN-213885628-U	Indigo production tail gas processing system that hydrolysises	20201126
CN-213942137-U	Alkali liquor concentration heat utilization system	20201126
CN-213790835-U	Aniline acetonitrile hydrolysis tail gas recovery unit	20201112
WO-2021030752-A1	Therapeutic peptides	20190815

PMID	Publication Date	Title	Journal
18795282	20081101	Utilization of arylaliphatic nitriles by haloalkaliphilic Halomonas nitrilicus sp. nov. isolated from soda soils	Applied microbiology and biotechnology
19287539	20080101	Characterisation of the substrate specificity of the nitrile hydrolyzing system of the acidotolerant black yeast Exophiala oligosperma R1	Studies in mycology
12115424	20020805	A two-step, one-pot enzymatic synthesis of cephalexin from D-phenylglycine nitrile	Biotechnology and bioengineering

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Related Functional Groups

Nitrogen Compounds

[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[618-40-6]
1-Methyl-1-phenylhydrazine
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[2241982-86-3]
3-(Phenyl-2-D)propanenitrile-2,2-D2
[1256633-32-5]
4,5-Isoxazoledicarbonitrile

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P280, P301+P310, P305+P351+P338, P310, P321, P330, P405, and P501
Signal Word:	Danger

Complexity:	127
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	132.068748264
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	132.068748264
Rotatable Bond Count:	2
Topological Polar Surface Area:	35.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7