2,3-Dimethylbenzene-1-carbonyl chloride

C9H9ClOCAS 21900-46-9168.62 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
logP
2.68Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
21900-46-9
SMILES
CC1=C(C(=CC=C1)C(=O)Cl)C
InChIKey
WFNKMVDATNLZBX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3

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Names and synonyms

1 names
  • 2,3-Dimethylbenzoyl chloride

Work with 2,3-Dimethylbenzene-1-carbonyl 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-Methylbenzoyl chloride933-88-069 % similar 2',3'-Dimethylacetophenone2142-71-459 % similar 2,3-Dimethylbenzoic acid603-79-258 % similar 3-(Acetyloxy)-2-methylbenzoyl chloride167678-46-855 % similar Phthaloyl chloride88-95-954 % similar 2-Fluoro-6-methylbenzoyl chloride535961-78-550 % similar 2-Chlorobenzoyl chloride609-65-450 % similar 2,3-Dimethylbenzamide5580-34-749 % 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 3′-Chloropropiophenone34841-35-5 1-(4-Chloro-3-methylphenyl)ethanone37074-39-8 2-Chloro-1-(4-methylphenyl)ethanone4209-24-9

Elsewhere

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