2-Cyanobenzyl chloride
Properties
- Molecular formula
- C8H6ClN
- Molar mass
- 151.59 g/mol
- Exact mass
- 151.0189 Da
- Melting point
- 61 °C
- Boiling point
- 252 °C
- logP
- 2.30Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed95% of notifiers
- H315 Causes skin irritation95% of notifiers
- H335 May cause respiratory irritation95% of notifiers
Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
612-13-5SMILES
N#Cc1ccccc1CClInChIKey
ZSHNOXOGXHXLAV-UHFFFAOYSA-NInChI
InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Benzonitrile, 2-(chloromethyl)-
- o-Tolunitrile, α-chloro-
- α-Tolunitrile, α-chloro-
- 2-(Chloromethyl)benzonitrile
- o-Cyanobenzylchloride
- o-(Chloromethyl)benzonitrile
- α-Chloro-o-toluonitrile
- NSC 102157
Work with 2-Cyanobenzyl chloride
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2-Cyanobenzyl bromide22115-41-957 % similar
2-Ethylbenzonitrile34136-59-957 % similar
2-Cyanobenzeneacetonitrile3759-28-257 % similar
α,α′-Dichloro-o-xylene612-12-457 % similar
Phthalonitrile91-15-652 % similar
2-Cyanobenzeneacetic acid18698-99-247 % similar
2-Bromobenzyl chloride578-51-846 % similar
2-Chlorobenzyl chloride611-19-846 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.