3-((Trifluoromethyl)sulfonyl)aniline

C₇H₆F₃NO₂SCAS 426-59-5225.19 g/mol

Open in Covalent MOL file

Alkyl halide Primary amine Sulfone

Properties

Molecular formula: C₇H₆F₃NO₂S
Molar mass: 225.19 g/mol
Exact mass: 225.0071 Da
Melting point: 78–79 °C
logP: 1.56Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H302 Harmful if swallowed50% of notifiers
H311 Toxic in contact with skin50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

426-59-5

SMILES

Nc1cccc(S(=O)(=O)C(F)(F)F)c1

InChIKey

LZYNHEOVZMLXIO-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

10 names

3-[(Trifluoromethyl)sulfonyl]benzenamine
Benzenamine, 3-[(trifluoromethyl)sulfonyl]-
Aniline, m-[(trifluoromethyl)sulfonyl]-
m-(Trifluoromethylsulfonyl)aniline
3-Trifluoromethylsulfonylaniline
3-Aminophenyl trifluoromethyl sulfone
3-Trifluoromethylsulfonylphenylamine
5-(Trifluoromethylsulfonyl)aniline
3-(Trifluoromethanesulfonyl)aniline
3-(Trifluoromethanesulfonyl)phenylamine

Work with 3-((Trifluoromethyl)sulfonyl)aniline

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

3,3′-Diaminodiphenyl sulfone599-61-156 % similar 3-Aminobenzenesulfonamide98-18-053 % similar Metanilic acid121-47-151 % similar 3-(Methylsulphonyl)aniline35216-39-851 % similar Sodium m-aminobenzenesulfonate1126-34-749 % similar 3-Amino-N-(tert-butyl)benzenesulfonamide608523-94-048 % similar 3-Amino-N-phenylbenzenesulfonamide80-21-745 % similar 1,3-Phenylenediamine sulfate541-70-843 % 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 4-Aminophenyl trifluoromethyl sulphone473-27-8 3-(Trifluoromethyl)benzene-1-sulfonamide672-58-2 4-(Trifluoromethyl)benzenesulfonamide830-43-3

Elsewhere

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