chempirical

1-(3-Chlorophenyl)propan-2-one

C9H9ClOCAS 14123-60-5168.62 g/mol

Open in Covalent MOL file
OCl
Aryl halideKetone

Properties

Molecular formula
C9H9ClO
Molar mass
168.62 g/mol
Exact mass
168.0342 Da
logP
2.47Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
14123-60-5
SMILES
CC(=O)CC1=CC(=CC=C1)Cl
InChIKey
VCNYPJMEQHTAHS-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3

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Names and synonyms

1 names
  • 3-Chlorophenylacetone

Work with 1-(3-Chlorophenyl)propan-2-one

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

Phenylacetone103-79-760 % similar (3-Chlorophenyl)acetic acid1878-65-559 % similar 3′-Methoxyphenyl-2-propanone3027-13-258 % similar 1-[3-(Trifluoromethyl)phenyl]-2-propanone21906-39-857 % similar 1-(3,4-Dihydroxyphenyl)-2-propanone2503-44-850 % similar 3-(3-Chlorophenyl)propanoic acid21640-48-247 % similar 3,4-Methylenedioxyphenylpropan-2-one4676-39-547 % similar (3,4-Dimethoxyphenyl)acetone776-99-847 % similar

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

Same formula

2-Allyl-4-chlorophenol13997-73-4 4-Ethylbenzoyl chloride16331-45-6 3,4-Dimethylbenzoyl chloride21900-23-2 2,4-Dimethylbenzoyl chloride21900-42-5 1-(3-Chlorophenyl)-1-propanone34841-35-5 1-(4-Chloro-3-methylphenyl)ethanone37074-39-8 2-Chloro-1-(4-methylphenyl)ethanone4209-24-9 (4-Chlorophenyl)acetone5586-88-9

Elsewhere

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