2-Trifluoromethylbenzenesulphonyl chloride

C₇H₄ClF₃O₂SCAS 776-04-5244.61 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₇H₄ClF₃O₂S
Molar mass: 244.61 g/mol
Exact mass: 243.9573 Da
Boiling point: 123–126 °C (at 5 Torr)
logP: 2.63Crippen 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
H317 May cause an allergic skin reaction42% of notifiers
H318 Causes serious eye damage45.5% of notifiers

Aggregated from 88 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

776-04-5

SMILES

O=S(=O)(Cl)c1ccccc1C(F)(F)F

InChIKey

ZIZGWNOAHUCACM-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-4-2-1-3-5(6)7(9,10)11/h1-4H

Weigh it out

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

Names and synonyms

6 names

2-(Trifluoromethyl)benzenesulfonyl chloride
Benzenesulfonyl chloride, 2-(trifluoromethyl)-
o-Toluenesulfonyl chloride, α,α,α-trifluoro-
2-(Trifluoromethyl)phenylsulfonyl chloride
2-(Trifluoromethyl)benzene-1-sulfonyl chloride
o-(Trifluoromethyl)benzenesulfonyl chloride

Work with 2-Trifluoromethylbenzenesulphonyl 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

2,5-Bis(trifluoromethyl)benzenesulfonyl chloride351003-22-064 % similar 4-Fluoro-2-(trifluoromethyl)-benzenesulfonyl chloride176225-09-560 % similar 1,2-Benzenedisulfonyl dichloride6461-76-359 % similar 4-Bromo-2-(trifluoromethyl)benzenesulfonyl chloride176225-10-858 % similar 2-(Trifluoromethyl)benzenesulfonamide1869-24-558 % similar 2-Fluorobenzenesulfonyl chloride2905-21-753 % similar 2-(Trifluoromethoxy)benzene-1-sulfonyl chloride103008-51-153 % similar 2-Chlorobenzenesulfonyl chloride2905-23-950 % similar

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

Same formula

4-(Trifluoromethyl)benzenesulfonyl chloride2991-42-6 m-Trifluoromethylbenzenesulfonyl chloride777-44-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook