(4-Chlorophenyl)acetonitrile

C₈H₆ClNCAS 140-53-4151.59 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
Density: 1.1968 g/mL (at 20 °C)
Melting point: 30 °C
Boiling point: 100–101 °C (at 1 Torr)
logP: 2.41Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H300 Fatal if swallowed20% of notifiers
H301 Toxic if swallowed80% of notifiers
H311 Toxic in contact with skin90% of notifiers
H315 Causes skin irritation96% of notifiers
H319 Causes serious eye irritation96% of notifiers
H331 Toxic if inhaled90% of notifiers
H335 May cause respiratory irritation94% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

140-53-4

SMILES

N#CCc1ccc(Cl)cc1

InChIKey

IVYMIRMKXZAHRV-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

11 names

Benzeneacetonitrile, 4-chloro-
Acetonitrile, (p-chlorophenyl)-
4-Chlorobenzeneacetonitrile
(p-Chlorophenyl)acetonitrile
p-Chlorobenzyl cyanide
4-Chlorobenzyl cyanide
2-(4-Chlorophenyl)acetonitrile
p-Chloro-α-cyanotoluene
4-Chlorobenzyl nitrile
p-Chlorbenzylnitrile
NSC 49108

Work with (4-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Benzenediacetonitrile622-75-371 % similar Benzyl cyanide140-29-458 % similar 4-Benzylphenylacetonitrile101096-72-456 % similar 4-Hydroxybenzyl cyanide14191-95-856 % similar (4-Bromophenyl)acetonitrile16532-79-956 % similar 4-Methylphenylacetonitrile2947-61-756 % similar 4-Biphenylacetonitrile31603-77-756 % similar 4-Aminophenylacetonitrile3544-25-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chlorobenzeneacetonitrile1529-41-5 5-Chloroindole17422-32-1 6-Chloroindole17422-33-2 3-Chloro-p-toluonitrile21423-81-4 4-Chloroindole25235-85-2 (2-Chlorophenyl)acetonitrile2856-63-5 4-Chloro-2-methylbenzonitrile50712-68-0 5-Chloro-2-methylbenzonitrile50712-70-4

Elsewhere

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