4-(Trifluoromethyl)benzenesulfonyl chloride

C7H4ClF3O2SCAS 2991-42-6244.61 g/mol

Open in Covalent MOL file
OSOClFFF
Alkyl halide

Properties

Molecular formula
C7H4ClF3O2S
Molar mass
244.61 g/mol
Exact mass
243.9573 Da
Melting point
31–33 °C
Boiling point
56–60 °C (at 0.03 Torr)
logP
2.63Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)

Aggregated from 48 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
2991-42-6
SMILES
O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1
InChIKey
OZDCZHDOIBUGAJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-4H

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

Names and synonyms

7 names
  • Benzenesulfonyl chloride, 4-(trifluoromethyl)-
  • p-Toluenesulfonyl chloride, α,α,α-trifluoro-
  • α,α,α-Trifluoro-p-toluenesulfonyl chloride
  • p-Trifluoromethylbenzenesulfonyl chloride
  • [4-(Trifluoromethyl)phenyl]sulfonyl chloride
  • [p-(Trifluoromethyl)phenyl]sulfonyl chloride
  • 4-(Trifluoromethyl)benzene-1-sulfonyl chloride

Work with 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

3,5-Bis(trifluoromethyl)benzenesulphonyl chloride39234-86-166 % similar 4-tert-Butylbenzenesulfonyl chloride15084-51-260 % similar 2,5-Bis(trifluoromethyl)benzenesulfonyl chloride351003-22-058 % similar 5-(Trifluoromethyl)-2-pyridinesulfonyl chloride174485-72-456 % similar (1,1'-Biphenyl)-4,4'-disulfonyl dichloride3406-84-656 % similar 4-Fluorobenzenesulfonyl chloride349-88-255 % similar 4-(Trifluoromethyl)benzenesulfonamide830-43-355 % similar 4-(Trifluoromethoxy)benzenesulfonyl chloride94108-56-255 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Trifluoromethylbenzenesulphonyl chloride776-04-5 m-Trifluoromethylbenzenesulfonyl chloride777-44-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook