2-Bromo-4-(trifluoromethyl)benzenesulfonyl chloride

C₇H₃BrClF₃O₂SCAS 54403-98-4323.51 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₇H₃BrClF₃O₂S
Molar mass: 323.51 g/mol
Exact mass: 321.8678 Da
logP: 3.40Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor89.1% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

54403-98-4

SMILES

O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1Br

InChIKey

WWEGTYZLWBOTQW-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrClF3O2S/c8-5-3-4(7(10,11)12)1-2-6(5)15(9,13)14/h1-3H

Weigh it out

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

Names and synonyms

3 names

Benzenesulfonyl chloride, 2-bromo-4-(trifluoromethyl)-
2-Bromo-α,α,α-trifluoro-p-toluenesulfonyl chloride
2-Bromo-4-(trifluoromethyl)benzene-1-sulfonyl chloride

Work with 2-Bromo-4-(trifluoromethyl)benzenesulfonyl 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-Chloro-4-(trifluoromethyl)benzenesulfonyl chloride175205-54-665 % similar 2,5-Bis(trifluoromethyl)benzenesulfonyl chloride351003-22-064 % similar 2-Bromo-4-(trifluoromethyl)benzenesulfonamide351003-63-963 % similar 2-Chloro-5-(trifluoromethyl)benzenesulfonyl chloride54090-08-361 % similar 2-Bromo-4-fluorobenzene-1-sulfonyl chloride351003-45-759 % similar 2,4-Dibromobenzenesulfonyl chloride72256-95-258 % similar 2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chloride837-95-656 % similar 4-(Trifluoromethyl)benzenesulfonyl chloride2991-42-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Bromo-5-(trifluoromethyl)benzenesulfonyl chloride176225-08-4 4-Bromo-2-(trifluoromethyl)benzenesulfonyl chloride176225-10-8 3-Bromo-5-(trifluoromethyl)benzenesulfonyl chloride351003-46-8 4-Bromo-3-(trifluoromethyl)benzenesulfonyl chloride351003-47-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook