3-bromobenzene-1-sulfonamide

• ChemBase ID: 21473
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: S(=O)(=O)(c1cccc(c1)Br)N
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C6H6BrNO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: MUBJNMWVQGHHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzene-1-sulfonamide
• IUPAC Traditional name: benzenesulfonamide, 3-bromo-
• Synonyms: 3-Bromobenzenesulfonamide; 3-bromobenzene-1-sulfonamide; 3-Bromobenzenesulfonamide; 3-Bromobenzenesulphonamide; 3-溴苯磺胺; 3-溴苯磺酰胺

Database IDs

• CAS Number: 89599-01-9
• MDL Number: MFCD00084903
• PubChem SID: 24880115; 160984780
• PubChem CID: 2734765

CALCULATED PROPERTIES

• Acid pKa: 9.56992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3479965
• LogD (pH = 7.4): 1.3454372
• Log P: 1.3480293
• Molar Refractivity: 45.8387 cm^3
• Polarizability: 18.583595 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-156 °C(lit.); 151-156°C; 154-158°C; 154-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• 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: 97%; 98%
• Linear Formula: C6H4BrSO2NH2

DETAILS

Sigma Aldrich - 563609

Packaging
1 g in glass bottle