(2,3-Dichlorophenyl)oxoacetonitrile

C₈H₃Cl₂NOCAS 77668-42-9200.02 g/mol

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Aryl halide Ketone Nitrile

Properties

Molecular formula: C₈H₃Cl₂NO
Molar mass: 200.02 g/mol
Exact mass: 198.9592 Da
Melting point: 52–53 °C
logP: 2.70Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed96.4% of notifiers
H317 May cause an allergic skin reaction96.4% of notifiers
H319 Causes serious eye irritation98.2% of notifiers
H400 Very toxic to aquatic life96.4% of notifiers

Aggregated from 55 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

77668-42-9

SMILES

N#CC(=O)c1cccc(Cl)c1Cl

InChIKey

FIBBFBXFASKAON-UHFFFAOYSA-N

InChI

InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H

Weigh it out

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

Names and synonyms

5 names

2,3-Dichloro-α-oxobenzeneacetonitrile
Benzeneacetonitrile, 2,3-dichloro-α-oxo-
2,3-Dichlorobenzoyl cyanide
2,3-Dichlorobenzoyl nitrile
2-(2,3-Dichlorophenyl)-2-oxoacetonitrile

Work with (2,3-Dichlorophenyl)oxoacetonitrile

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

2,3-Dichlorobenzoyl chloride2905-60-453 % similar 2,3-Dichlorobenzoic acid50-45-351 % similar 1-(2,3-Dichlorophenyl)ethanone56041-57-751 % similar 2-[Cyano(2,3-dichlorophenyl)methylene]hydrazinecarboximidamide84689-20-350 % similar Methyl 2,3-dichlorobenzoate2905-54-647 % similar 2,3-Dichlorobenzonitrile6574-97-647 % similar 1,2-Bis(2-chlorophenyl)-1,2-ethanedione21854-95-545 % similar Benzoyl cyanide613-90-145 % similar

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

Elsewhere

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