chempirical

2,3-Dichloro-α-oxobenzeneacetonitrile

C8H3Cl2NOCAS 77668-42-9200.02 g/mol

Open in Covalent MOL file
NOClCl
Aryl halideKetoneNitrile

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

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

4 names
  • Benzeneacetonitrile, 2,3-dichloro-α-oxo-
  • 2,3-Dichlorobenzoyl cyanide
  • 2,3-Dichlorobenzoyl nitrile
  • 2-(2,3-Dichlorophenyl)-2-oxoacetonitrile

Work with 2,3-Dichloro-α-oxobenzeneacetonitrile

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 2-Chloro-β-oxobenzenepropanenitrile40018-25-544 % similar

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

Elsewhere

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