4-bromobenzene-1-sulfonamide

• ChemBase ID: 21402
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: NS(=O)(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: STYQHICBPYRHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromobenzenesulfonamide
• Synonyms: 4-Bromobenzenesulphonamide 98%; 4-Bromobenzenesulfonamide; 4-Bromobenzenesulfonamide; 4-溴苯磺酰胺

Database IDs

• CAS Number: 701-34-8
• EC Number: 000-000-0
• MDL Number: MFCD00051977
• Beilstein Number: 2691657
• PubChem SID: 24850035; 160984709
• PubChem CID: 69696

CALCULATED PROPERTIES

• Acid pKa: 9.675347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3480035
• LogD (pH = 7.4): 1.3459942
• Log P: 1.3480293
• Molar Refractivity: 45.8387 cm^3
• Polarizability: 18.58333 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167°C; 164-167°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DB0550000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 22-24/25; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrNO2S

DETAILS

Sigma Aldrich - 16374

Packaging
5, 100 g in poly bottle