4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 9179
• Molecular Formular: C7H6F3NO3S
• Molecular Mass: 241.1876496
• Monoisotopic Mass: 241.00204872
• SMILES: c1c(ccc(c1)S(=O)(=O)N)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C7H6F3NO3S/c8-7(9,10)14-5-1-3-6(4-2-5)15(11,12)13/h1-4H,(H2,11,12,13)
• InChIKey: RGOJCHYYBKMRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(trifluoromethoxy)benzenesulfonamide
• Synonyms: 4-(Trifluoromethoxy)benzenesulphonamide; 4-(Trifluoromethoxy)benzenesulfonamide; 4-(Trifluoromethoxy)benzenesulfonamide; 4-(三氟甲氧基)苯磺胺; 4-三氟甲氧基苯磺酰胺

Database IDs

• CAS Number: 1513-45-7
• EC Number: 000-000-0
• MDL Number: MFCD00798381
• Beilstein Number: 2653449
• PubChem SID: 24880113; 160972486
• PubChem CID: 2777211

CALCULATED PROPERTIES

• Acid pKa: 10.347886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0103827
• LogD (pH = 7.4): 2.0099547
• Log P: 2.0103881
• Molar Refractivity: 41.2862 cm^3
• Polarizability: 17.813667 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148 °C(lit.); 146-148°C; 146-148°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• 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: 97%
• Linear Formula: C6H4OCF3SO2NH2

DETAILS

Sigma Aldrich - 563587

Packaging
1 g in glass bottle