2-bromobenzene-1-sulfonamide

• ChemBase ID: 86979
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: S(=O)(=O)(c1ccccc1Br)N
• Canonical SMILES: Brc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C6H6BrNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: YSFGGXNLZUSHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromobenzenesulfonamide
• Synonyms: 2-Bromobenzenesulphonamide; 2-Bromobenzenesulfonamide; 2-bromobenzene-1-sulfonamide; 2-Bromobenzenesulfonamide; 2-溴苯磺酰胺

Database IDs

• CAS Number: 92748-09-9
• EC Number: 000-000-0
• MDL Number: MFCD00173662
• Beilstein Number: 3253041
• PubChem SID: 162074095; 24883344
• PubChem CID: 2801263

CALCULATED PROPERTIES

• Acid pKa: 9.201628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3479527
• LogD (pH = 7.4): 1.3420067
• Log P: 1.3480293
• Molar Refractivity: 45.8387 cm^3
• Polarizability: 18.588243 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-192°C; 191-192°C; 191-195 °C(lit.); 195 - 197°C
• Hydrophobicity(logP): 0.914

Safety Information

• Storage Warning: Harmful
• 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%; 98%; 99%
• Linear Formula: BrC6H4SO2NH2

DETAILS

Sigma Aldrich - 644609

Packaging
1, 5 g in glass bottle