chempirical

4-Chlorobenzoylacetonitrile

C9H6ClNOCAS 4640-66-8179.60 g/mol

Open in Covalent MOL file
ONCl
Aryl halideKetoneNitrile

Properties

Molecular formula
C9H6ClNO
Molar mass
179.60 g/mol
Exact mass
179.0138 Da
logP
2.44Crippen 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
4640-66-8
SMILES
C1=CC(=CC=C1C(=O)CC#N)Cl
InChIKey
JYOUFPNYTOFCSJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2

Weigh it out

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Work with 4-Chlorobenzoylacetonitrile

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

Benzoylacetonitrile614-16-467 % similar 4-Bromobenzoylacetonitrile4592-94-364 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-964 % similar 3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-864 % similar 3,4-Dichlorobenzoylacetonitrile4640-68-063 % similar N-(4-Chlorophenyl)-2-cyanoacetamide17722-17-758 % similar 1-(4-Chlorophenyl)-2-thiocyanatoethanone19339-59-458 % similar 4-Methoxybenzoylacetonitrile3672-47-758 % 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 2-Chloro-β-oxobenzenepropanenitrile40018-25-5 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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