4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 19168
• Molecular Formular: C7H6F3NO2S
• Molecular Mass: 225.1882496
• Monoisotopic Mass: 225.0071341
• SMILES: c1c(ccc(c1)S(=O)(=O)N)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)S(=O)(=O)N)(F)F
• 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)
• InChIKey: TVHXQQJDMHKGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-(Trifluoromethyl)benzenesulphonamide; 4-(Trifluoromethyl)benzenesulfonamide; 4-(Trifluoromethyl)benzenesulfonamide; 4-Trifluoromethylbenzenesulphonamide; 4-(trifluoromethyl)benzene-1-sulfonamide; 4-(三氟甲基)苯磺酰胺; 4-(三氟甲基)苯磺胺

Database IDs

• CAS Number: 830-43-3
• EC Number: 212-596-1
• MDL Number: MFCD00159251
• Beilstein Number: 2695323
• PubChem SID: 24880112; 160982475
• PubChem CID: 70018

CALCULATED PROPERTIES

• Acid pKa: 10.174868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.457117
• LogD (pH = 7.4): 1.4564795
• Log P: 1.4571251
• Molar Refractivity: 44.1896 cm^3
• Polarizability: 17.009483 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-180 °C(lit.); 175-180°C; 178-182°C
• Hydrophobicity(logP): 1.619

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DB3200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-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 - 563579

Packaging
1 g in glass bottle