2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 22292
• Molecular Formular: C7H6F3NO2S
• Molecular Mass: 225.1882496
• Monoisotopic Mass: 225.0071341
• SMILES: c1ccc(c(c1)S(=O)(=O)N)C(F)(F)F
• Canonical SMILES: FC(c1ccccc1S(=O)(=O)N)(F)F
• InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-4H,(H2,11,12,13)
• InChIKey: AFFPZJFLSDVZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-(trifluoromethyl)benzenesulfonamide
• Synonyms: 2-(Trifluoromethyl)benzenesulfonamide; 2-(Trifluoromethyl)benzenesulphonamide; 2-(Trifluoromethyl)benzenesulfonamide; 2-(trifluoromethyl)benzene-1-sulfonamide; 2-(三氟甲基)苯磺酰胺

Database IDs

• CAS Number: 1869-24-5
• MDL Number: MFCD00042420
• Beilstein Number: 2697078
• PubChem SID: 24880110; 160985599
• PubChem CID: 2778018

CALCULATED PROPERTIES

• Acid pKa: 8.941693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.456986
• LogD (pH = 7.4): 1.446245
• Log P: 1.4571251
• Molar Refractivity: 44.1896 cm^3
• Polarizability: 17.010706 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184 °C(lit.); 180-184°C; 188-192°C
• Hydrophobicity(logP): 1.119

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H4CF3SO2NH2

DETAILS

Sigma Aldrich - 563552

Packaging
1 g in glass bottle