3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 95142
• Molecular Formular: C7H6F3NO2S
• Molecular Mass: 225.1882496
• Monoisotopic Mass: 225.0071341
• SMILES: S(=O)(=O)(c1cc(ccc1)C(F)(F)F)N
• Canonical SMILES: FC(c1cccc(c1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H2,11,12,13)
• InChIKey: ZUTVRDMZQSHCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 3-Sulphamoylbenzotrifluoride; 3-(Trifluoromethyl)benzenesulphonamide; 3-(Trifluoromethyl)benzenesulfonamide; 3-(Trifluoromethyl)benzenesulfonamide; 3-(三氟甲基)苯磺胺; 3-(三氟甲基)苯磺酰胺

Database IDs

• CAS Number: 672-58-2
• EC Number: 000-000-0
• MDL Number: MFCD00042421
• Beilstein Number: 2696480
• PubChem SID: 162081792; 24880111
• PubChem CID: 244076

CALCULATED PROPERTIES

• Acid pKa: 10.045685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4571141
• LogD (pH = 7.4): 1.4562562
• Log P: 1.4571251
• Molar Refractivity: 44.1896 cm^3
• Polarizability: 17.009619 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126 °C(lit.); 122-126°C; 122-126°C
• Hydrophobicity(logP): 1.619

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 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 - 563560

Packaging
1 g in glass bottle