1H-Benzimidazole-2-acetonitrile

C₉H₇N₃CAS 4414-88-4157.18 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₉H₇N₃
Molar mass: 157.18 g/mol
Exact mass: 157.0640 Da
Melting point: 209.7–210.7 °C
logP: 1.63Crippen estimate
Polar surface area: 52.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin89.1% of notifiers
H315 Causes skin irritation89.1% of notifiers
H319 Causes serious eye irritation89.1% of notifiers
H332 Harmful if inhaled89.1% of notifiers
H335 May cause respiratory irritation87% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4414-88-4

SMILES

N#CCc1nc2ccccc2[nH]1

InChIKey

BWOVACANEIVHST-UHFFFAOYSA-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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

2-Benzimidazoleacetonitrile
(2-Benzimidazolyl)acetonitrile
2-(Cyanomethyl)benzimidazole
2-Benzimidazolacetonitrile
NSC 525203
(1H-Benzimidazol-2-yl)acetonitrile
1-H-Benzoimidazol-2-yl-acetonitrile
2-Cyanomethylbenz[d]imidazole
2-(1H-Benzimidazol-2-yl)acetonitrile
2-(1H-Benzo[d]imidazol-2-yl)acetonitrile
(1H-Benzoimidazol-2-yl)-acetonitrile
2-(1H-1,3-Benzodiazol-2-yl)acetonitrile

Work with 1H-Benzimidazole-2-acetonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Chloromethylbenzimidazole4857-04-961 % similar 2-Ethylbenzimidazole1848-84-656 % similar 2-(Hydroxymethyl)-1H-benzimidazole4856-97-756 % similar Dibazole621-72-755 % similar 2-Propyl-1H-benzimidazole5465-29-253 % similar 1H-Benzimidazole-2-propanol2403-66-950 % similar 2-Pentyl-1H-benzimidazole5851-46-749 % similar 2-(4-Chlorobenzyl)benzimidazole5468-66-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methyl-1H-indazole-3-carbonitrile29984-94-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook