3-(3-Chlorophenyl)-3-oxopropanenitrile

C₉H₆ClNOCAS 21667-62-9179.60 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
logP: 2.44Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H332 Harmful if inhaled88.9% of notifiers

Aggregated from 45 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, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

21667-62-9

SMILES

C1=CC(=CC(=C1)Cl)C(=O)CC#N

InChIKey

IUDFNNHFARLIPF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Chlorobenzoylacetonitrile

Work with 3-(3-Chlorophenyl)-3-oxopropanenitrile

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-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-867 % similar 3-Bromobenzoylacetonitrile70591-86-567 % similar Benzoylacetonitrile614-16-466 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-865 % similar 3,4-Dichlorobenzoylacetonitrile4640-68-062 % similar 3-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-760 % similar 2,3'-Dichloroacetophenone21886-56-660 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-560 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-8-hydroxyquinoline130-16-5 8-Chloroquinolin-2(1H)-one23981-25-1 2-Chloro-β-oxobenzenepropanenitrile40018-25-5 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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