chempirical

3,5-Dimethylbenzoyl chloride

C9H9ClOCAS 6613-44-1168.62 g/mol

Open in Covalent MOL file
OCl
Acyl halide

Properties

Molecular formula
C9H9ClO
Molar mass
168.62 g/mol
Exact mass
168.0342 Da
Boiling point
111–112 °C (at 11 Torr)
logP
2.68Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
6613-44-1
SMILES
Cc1cc(C)cc(C(=O)Cl)c1
InChIKey
ZJIOBDJEKDUUCI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3

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Names and synonyms

1 names
  • Benzoyl chloride, 3,5-dimethyl-

Work with 3,5-Dimethylbenzoyl chloride

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-Methylbenzoyl chloride1711-06-464 % similar Trimesoyl chloride4422-95-164 % similar 4-Methylbenzoyl chloride874-60-262 % similar 2,4,6-Trimethylbenzoyl chloride938-18-157 % similar 3,5-Dichlorobenzoyl chloride2905-62-652 % similar Terephthaloyl chloride100-20-950 % similar 3,5-Difluorobenzoyl chloride129714-97-250 % similar 3,5-Dimethoxybenzoyl chloride17213-57-950 % 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 1-(4-Chloro-3-methylphenyl)ethanone37074-39-8 2-Chloro-1-(4-methylphenyl)ethanone4209-24-9

Elsewhere

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