4-bromo-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 21437
• Molecular Formular: C7H5BrF3NO2S
• Molecular Mass: 304.0843096
• Monoisotopic Mass: 302.91764607
• SMILES: c1c(c(cc(c1)S(=O)(=O)N)C(F)(F)F)Br
• Canonical SMILES: Brc1ccc(cc1C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5BrF3NO2S/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11/h1-3H,(H2,12,13,14)
• InChIKey: GQUUOLHRLZCAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-Bromo-3-(trifluoromethyl)benzenesulfonamide; 4-Bromo-3-(trifluoromethyl)benzenesulfonamide; 4-Bromo-3-(trifluoromethyl)benzenesulphonamide; 4-溴-3-(三氟甲基)苯磺酰胺; 4-溴-3-三氟甲基-苯磺酰胺

Database IDs

• CAS Number: 351003-64-0
• MDL Number: MFCD03094285
• PubChem SID: 160984744; 24879639
• PubChem CID: 2778389

CALCULATED PROPERTIES

• Acid pKa: 9.482823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2258377
• LogD (pH = 7.4): 2.2227125
• Log P: 2.2258778
• Molar Refractivity: 51.8124 cm^3
• Polarizability: 20.197962 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-185°C; 185-189 °C(lit.); 185-189°C; 185-189°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H3BrCF3SO2NH2

DETAILS

Sigma Aldrich - 559725

Packaging
1 g in glass bottle