2-Chloro-β-oxobenzenepropanenitrile

C₉H₆ClNOCAS 40018-25-5179.60 g/mol

Open in Covalent MOL file

Aryl halide Ketone Nitrile

Properties

Molecular formula: C₉H₆ClNO
Molar mass: 179.60 g/mol
Exact mass: 179.0138 Da
Melting point: 101 °C
logP: 2.44Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled14.3% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 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

40018-25-5

SMILES

N#CCC(=O)c1ccccc1Cl

InChIKey

SBSWHTFHLWSSQS-UHFFFAOYSA-N

InChI

InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2

Weigh it out

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

Names and synonyms

9 names

Benzenepropanenitrile, 2-chloro-β-oxo-
Acetonitrile, (o-chlorobenzoyl)-
o-Chlorophenacyl cyanide
o-Chloro-ω-cyanoacetophenone
o-Chlorobenzoylacetonitrile
(2-Chlorophenyl)cyanomethyl ketone
2-Chlorobenzoylacetonitrile
3-(2-Chlorophenyl)-3-oxopropanenitrile
3-Oxo-3-(2-chlorophenyl)propanenitrile

Work with 2-Chloro-β-oxobenzenepropanenitrile

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

3,4-Dichlorobenzoylacetonitrile4640-68-061 % similar 3-(2-Fluorophenyl)-3-oxopropionitrile31915-26-160 % similar 2-Bromo-1-(2-chlorophenyl)ethanone5000-66-859 % similar 2-Amino-1-(2-chlorophenyl)ethanone743357-99-559 % similar Benzoylacetonitrile614-16-455 % similar 3-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-853 % similar 3-Bromobenzoylacetonitrile70591-86-553 % similar 2-Furoylacetonitrile31909-58-751 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-8-hydroxyquinoline130-16-5 3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-9 8-Chloroquinolin-2(1H)-one23981-25-1 4-Chlorobenzoylacetonitrile4640-66-8 2-Chloro-1H-indole-3-carbaldehyde5059-30-3 6-Chloroindole-3-carboxaldehyde703-82-2 5-Chloroindole-3-carboxaldehyde827-01-0 7-Chloro-4-hydroxyquinoline86-99-7

Elsewhere

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