4-(Trifluoromethyl)benzenesulfonamide

C₇H₆F₃NO₂SCAS 830-43-3225.19 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonamide

Properties

Molecular formula: C₇H₆F₃NO₂S
Molar mass: 225.19 g/mol
Exact mass: 225.0071 Da
Melting point: 181–183 °C
logP: 1.35Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed37.5% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H314 Causes severe skin burns and eye damage12.5% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

830-43-3

SMILES

NS(=O)(=O)c1ccc(C(F)(F)F)cc1

InChIKey

TVHXQQJDMHKGGK-UHFFFAOYSA-N

InChI

InChI=1S/C7H6F3NO2S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H2,11,12,13)

Weigh it out

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

Names and synonyms

5 names

Benzenesulfonamide, 4-(trifluoromethyl)-
p-Toluenesulfonamide, α,α,α-trifluoro-
α,α,α-Trifluoro-p-toluenesulfonamide
p-Trifluoromethylbenzenesulfonamide
4-(Trifluoromethyl)phenylsulfonamide

Work with 4-(Trifluoromethyl)benzenesulfonamide

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

4-tert-Butylbenzenesulfonamide6292-59-760 % similar 4-Fluorobenzenesulfonamide402-46-055 % similar 4-(Trifluoromethyl)benzenesulfonyl chloride2991-42-655 % similar 4-(Trifluoromethoxy)benzenesulfonamide1513-45-755 % similar 2-Bromo-4-(trifluoromethyl)benzenesulfonamide351003-63-953 % similar 4-Bromo-3-(trifluoromethyl)benzenesulfonamide351003-64-053 % similar Sulfanilamide63-74-152 % similar 4-Hydroxybenzenesulfonamide1576-43-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-(trifluoromethyl)thiazole-5-carboxylate131748-96-4 2-(Trifluoromethyl)benzenesulfonamide1869-24-5 3-((Trifluoromethyl)sulfonyl)aniline426-59-5 4-Aminophenyl trifluoromethyl sulphone473-27-8 3-(Trifluoromethyl)benzene-1-sulfonamide672-58-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook