chempirical

1-(4-Chloro-3-methylphenyl)ethanone

C9H9ClOCAS 37074-39-8168.62 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
Melting point
56–57 °C
Boiling point
254.2–254.4 °C (at NaN Torr)
logP
2.85Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
37074-39-8
SMILES
CC(=O)c1ccc(Cl)c(C)c1
InChIKey
XOIGZLJCLDWTQH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Ethanone, 1-(4-chloro-3-methylphenyl)-
  • Acetophenone, 4′-chloro-3′-methyl-
  • 3-Methyl-4-chloroacetophenone
  • 4′-Chloro-3′-methylacetophenone
  • 4-Chloro-3-methylacetophenone
  • 1-(4-Chloro-3-methylphenyl)ethan-1-one

Work with 1-(4-Chloro-3-methylphenyl)ethanone

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

3′,4′-Dichloroacetophenone2642-63-970 % similar 3,4-Dimethylacetophenone3637-01-267 % similar 4-Chloro-3-methylbenzoic acid7697-29-262 % similar 4-Chloro-3-methylbenzoic acid methyl ester91367-05-460 % similar 4′-Hydroxy-3′-methylacetophenone876-02-859 % similar 1-(3-Chloro-4-hydroxyphenyl)ethanone2892-29-757 % similar 1-(3-Chloro-4-fluorophenyl)ethanone2923-66-257 % similar 4'-Chloro-3'-(trifluoromethyl)acetophenone129825-11-257 % similar

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

Same formula

2-Allyl-4-chlorophenol13997-73-4 1-(3-Chlorophenyl)propan-2-one14123-60-5 4-Ethylbenzoyl chloride16331-45-6 3,4-Dimethylbenzoyl chloride21900-23-2 2,4-Dimethylbenzoyl chloride21900-42-5 1-(3-Chlorophenyl)-1-propanone34841-35-5 2-Chloro-1-(4-methylphenyl)ethanone4209-24-9 (4-Chlorophenyl)acetone5586-88-9

Elsewhere

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