2,4-Dimethylbenzoyl chloride

C₉H₉ClOCAS 21900-42-5168.62 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: 113 °C (at 15 Torr)
logP: 2.68Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

21900-42-5

SMILES

Cc1ccc(C(=O)Cl)c(C)c1

InChIKey

JUOGRBULLOEKKQ-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)7(2)5-6/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, 2,4-dimethyl-

Work with 2,4-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

2′,4′-Dimethylacetophenone89-74-759 % similar 2-Methylbenzoyl chloride933-88-058 % similar 2,4,6-Trimethylbenzoyl chloride938-18-158 % similar 2,4-Dimethylbenzoic acid611-01-858 % similar 2,4-Dimethylbenzophenone1140-14-353 % similar 4-Methylbenzoyl chloride874-60-252 % similar 2,3-Difluoro-4-methylbenzoyl chloride261763-38-651 % similar 3-Methylbenzoyl chloride1711-06-450 % 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 2,3-Dimethylbenzene-1-carbonyl chloride21900-46-9 3′-Chloropropiophenone34841-35-5 1-(4-Chloro-3-methylphenyl)ethanone37074-39-8 2-Chloro-1-(4-methylphenyl)ethanone4209-24-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook