2-(Cyanomethyl)benzimidazole - CAS 4414-88-4

Catalog:	BB025535
Product Name:	2-(Cyanomethyl)benzimidazole
CAS:	4414-88-4
Synonyms:	2-(1H-benzimidazol-2-yl)acetonitrile; 2-(1H-benzimidazol-2-yl)acetonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-(1H-benzimidazol-2-yl)acetonitrile
Description:	2-Benzimidazoleacetonitrile (CAS# 4414-88-4) is a useful research chemical.
Molecular Weight:	157.17
Molecular Formula:	C9H7N3
Canonical SMILES:	C1=CC=C2C(=C1)NC(=N2)CC#N
InChI:	InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)
InChI Key:	BWOVACANEIVHST-UHFFFAOYSA-N
Boiling Point:	439.5 °C at 760 mmHg
Purity:	98.0%
Density:	1.295 g/cm³
MDL:	MFCD00005601
LogP:	1.62898

Publication Number	Title	Priority Date
CN-112708661-A	Visualization analysis method and system for intracellular 5-aldehyde uracil	20210127
CN-112538078-A	Polycyclic compound for inhibiting DHX33 helicase	20201223
CN-112079845-A	Plastic colorant fluorescent red GK and preparation method thereof	20200917
CN-111875591-A	Method for catalytic synthesis of drug intermediate 3-benzo [ d ] imidazole benzopyrone derivative	20200831
DE-102019218788-A1	Multi-tonal hair coloring process in three steps	20191203

PMID	Publication Date	Title	Journal
18259139	20080128	Reaction of nitrilimines with 2-substituted aza-heterocycles. Synthesis of pyrrolo[1,2-a]pyridine and pyrimido[2,1-d]1,2,3,5- tetrazine	Molecules (Basel, Switzerland)
17121175	20061001	Synthesis of novel benzofuran and related benzimidazole derivatives for evaluation of in vitro anti-HIV-1, anticancer and antimicrobial activities	Archives of pharmacal research
12713352	20030502	Heteroaromatic annulation of 2-methyl/2-cyanomethylbenzimidazole dianions with alpha-oxoketene dithioacetals: a highly regioselective synthetic protocol for 1,2- and 2,3-substituted/annulated pyrido[1,2-a]benzimidazoles	The Journal of organic chemistry
9183785	19970501	Synthesis and biological investigations of some novel thiazolylbenzimidazoles, and benzimidazolyl-thiazolo[4,5-d]pyrimidines	Die Pharmazie

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GHS Hazard Statement:	H302 (97.73%): 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

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	157.063997236
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	157.063997236
Rotatable Bond Count:	1
Topological Polar Surface Area:	52.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4