3-Chlorobenzeneacetonitrile

C₈H₆ClNCAS 1529-41-5151.59 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: 11.5 °C
Boiling point: 261 °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 swallowed91.3% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation13% of notifiers
H319 Causes serious eye irritation13% of notifiers
H331 Toxic if inhaled97.8% of notifiers
H335 May cause respiratory irritation10.9% of notifiers

Aggregated from 46 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

1529-41-5

SMILES

N#CCc1cccc(Cl)c1

InChIKey

GTIKLPYCSAMPNG-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

9 names

Benzeneacetonitrile, 3-chloro-
Acetonitrile, (m-chlorophenyl)-
m-Chlorobenzyl cyanide
3-Chlorophenylacetonitrile
3-Chlorobenzyl cyanide
m-Chlorophenylacetonitrile
m-Chlorobenzyl nitrile
2-(3-Chlorophenyl)acetonitrile
1-Chloro-3-(cyanomethyl)benzene

Work with 3-Chlorobenzeneacetonitrile

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

1,3-Benzenediacetonitrile626-22-272 % similar 3-Fluorobenzeneacetonitrile501-00-860 % similar 3-Iodophenylacetonitrile130723-54-558 % similar (3-Methylphenyl)acetonitrile2947-60-658 % similar (3-Bromophenyl)acetonitrile31938-07-558 % similar Benzyl cyanide140-29-458 % similar 3,4-Dichlorobenzeneacetonitrile3218-49-355 % similar 3-Chloro-5-fluorophenylacetonitrile493038-93-055 % similar

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

Same formula

(4-Chlorophenyl)acetonitrile140-53-4 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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