4-trifluoromethanesulfonylaniline

• ChemBase ID: 98452
• Molecular Formular: C7H6F3NO2S
• Molecular Mass: 225.1882496
• Monoisotopic Mass: 225.0071341
• SMILES: S(=O)(=O)(c1ccc(cc1)N)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)N)(F)F
• InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h1-4H,11H2
• InChIKey: GNVFCXUZQGCXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-trifluoromethanesulfonylaniline
• IUPAC Traditional name: 4-trifluoromethanesulfonylaniline
• Synonyms: 4-(Trifluoromethylsulfonyl)aniline; 4-[(trifluoromethyl)sulfonyl]aniline; 4-Aminophenyl trifluoromethyl sulphone; 4-(Trifluoromethylsulphonyl)aniline, tech; 4-三氟甲基磺酰苯胺

Database IDs

• CAS Number: 473-27-8
• MDL Number: MFCD00182685
• PubChem SID: 24871797; 162084878
• PubChem CID: 136315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.093018
• LogD (pH = 7.4): 2.0930388
• Log P: 2.093039
• Molar Refractivity: 44.592 cm^3
• Polarizability: 17.027779 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C; 96 °C(lit.); 96-97°C
• Hydrophobicity(logP): 2.083

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CF3SO2C6H4NH2

DETAILS

Sigma Aldrich - 481920

Packaging
1 g in glass bottle
500 mg in glass bottle