4-Bromo-3-methylbenzene-1-sulfonyl chloride

C₇H₆BrClO₂SCAS 72256-93-0269.54 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₆BrClO₂S
Molar mass: 269.54 g/mol
Exact mass: 267.8960 Da
logP: 2.69Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 49 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

72256-93-0

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)Cl)Br

InChIKey

JRNDXUKMWFVEIC-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BrClO2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3

Weigh it out

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

Names and synonyms

1 names

4-Bromo-3-methylbenzenesulfonyl chloride

Work with 4-Bromo-3-methylbenzene-1-sulfonyl 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

3,4-Dimethylbenzenesulfonyl chloride2905-30-868 % similar 4-Bromo-3-fluorobenzenesulfonyl chloride351003-51-560 % similar 4-Fluoro-3-methylbenzenesulfonyl chloride629672-19-160 % similar 2-Chloro-p-toluenesulfochloride42413-03-657 % similar 3-Fluoro-4-methylbenzenesulfonyl chloride90260-13-256 % similar 4-Bromo-3-(trifluoromethyl)benzenesulfonyl chloride351003-47-955 % similar 4-Methyl-3-nitrobenzenesulfonyl chloride616-83-149 % similar 4-Bromobenzenesulfonyl chloride98-58-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-2-methylbenzene-1-sulfonyl chloride139937-37-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook