3,4-Dimethylbenzoyl chloride
Properties
- Molecular formula
- C9H9ClO
- Molar mass
- 168.62 g/mol
- Exact mass
- 168.0342 Da
- Boiling point
- 185 °C
- logP
- 2.68Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 1
Hazards
Danger
- H314 Causes severe skin burns and eye damage100% of notifiers
Aggregated from 2 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
21900-23-2SMILES
Cc1ccc(C(=O)Cl)cc1CInChIKey
RGAKSNQOIIYQRM-UHFFFAOYSA-NInChI
InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- Benzoyl chloride, 3,4-dimethyl-
Work with 3,4-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
4-Fluoro-3-methylbenzoyl chloride455-84-568 % similar
3-Fluoro-4-methylbenzoyl chloride59189-97-868 % similar
4-Methyl-3-nitrobenzoyl chloride10397-30-558 % similar
3,4-Dimethylacetophenone3637-01-257 % similar
3,4-Dimethylbenzamide5580-33-657 % similar
Terephthaloyl chloride100-20-956 % similar
4-Methylbenzoyl chloride874-60-255 % similar
3,4-Dimethylbenzoic acid619-04-555 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
2-Allyl-4-chlorophenol13997-73-4
1-(3-Chlorophenyl)propan-2-one14123-60-5
4-Ethylbenzoyl chloride16331-45-6
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
2-Chloro-1-(4-methylphenyl)ethanone4209-24-9