3,5-Dimethylbenzoyl chloride

C₉H₉ClOCAS 6613-44-1168.62 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin

Harmonised EU classification (CLP Annex VI, index 607-366-00-6), via PubChem.

Precautionary statements

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, P501

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

Weigh it out

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

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 1-(3,5-Dimethylphenyl)ethan-1-one5379-16-852 % similar Terephthaloyl chloride100-20-950 % similar 3,5-Difluorobenzoyl chloride129714-97-250 % 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 2,3-Dimethylbenzene-1-carbonyl chloride21900-46-9 3′-Chloropropiophenone34841-35-5 1-(4-Chloro-3-methylphenyl)ethanone37074-39-8

Elsewhere

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