chempirical

3,4-Dichlorobenzoylacetonitrile

C9H5Cl2NOCAS 4640-68-0214.04 g/mol

Open in Covalent MOL file
ONClCl
Aryl halideKetoneNitrile

Properties

Molecular formula
C9H5Cl2NO
Molar mass
214.04 g/mol
Exact mass
212.9748 Da
logP
3.09Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4640-68-0
SMILES
C1=CC(=C(C=C1C(=O)CC#N)Cl)Cl
InChIKey
HUEULXLHYYYTTP-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2

Weigh it out

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

Names and synonyms

1 names
  • 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile

Work with 3,4-Dichlorobenzoylacetonitrile

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

4-Chlorobenzoylacetonitrile4640-66-863 % similar 3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-962 % similar 2-Chloro-β-oxobenzenepropanenitrile40018-25-561 % similar 2-Chloro-1-(3,4-dichlorophenyl)ethanone42981-08-860 % similar 2-Bromo-1-(3,4-dichlorophenyl)ethanone2632-10-258 % similar 1-(3,4-Dichlorophenyl)-1-propanone6582-42-958 % similar 3-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-858 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-856 % similar

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

Same formula

Chloroxine773-76-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook