(2-Chlorophenyl)acetonitrile

C₈H₆ClNCAS 2856-63-5151.59 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₆ClN
Molar mass: 151.59 g/mol
Exact mass: 151.0189 Da
Melting point: 24 °C
Boiling point: 251 °C
logP: 2.41Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed89.6% of notifiers
H311 Toxic in contact with skin97.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled83.3% of notifiers
H331 Toxic if inhaled12.5% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2856-63-5

SMILES

N#CCc1ccccc1Cl

InChIKey

MRDUURPIPLIGQX-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2

Weigh it out

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

Names and synonyms

10 names

Benzeneacetonitrile, 2-chloro-
Acetonitrile, (o-chlorophenyl)-
2-Chlorobenzeneacetonitrile
o-Chlorobenzyl cyanide
2-Chlorobenzyl cyanide
o-Chlorophenylacetonitrile
o-Chlorobenzyl nitrile
NSC 39462
2-(2-Chlorophenyl)acetonitrile
(o-Chlorophenyl)acetonitrile

Work with (2-Chlorophenyl)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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Dichlorophenylacetonitrile3218-45-974 % similar 2-(3-Chloro-2-fluorophenyl)acetonitrile261762-98-569 % similar 2,4-Dichlorobenzeneacetonitrile6306-60-166 % similar 2,6-Dichlorobenzeneacetonitrile3215-64-365 % similar o-Phenylenediacetonitrile613-23-065 % similar 1,2-Benzenediacetonitrile613-73-065 % similar 2-Chloro-5-(trifluoromethyl)benzeneacetonitrile22902-88-156 % similar 1-Naphthaleneacetonitrile132-75-255 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(4-Chlorophenyl)acetonitrile140-53-4 3-Chlorobenzeneacetonitrile1529-41-5 5-Chloroindole17422-32-1 6-Chloroindole17422-33-2 3-Chloro-p-toluonitrile21423-81-4 4-Chloroindole25235-85-2 4-Chloro-2-methylbenzonitrile50712-68-0 5-Chloro-2-methylbenzonitrile50712-70-4

Elsewhere

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