4-bromo-3-fluorobenzene-1-sulfonamide

• ChemBase ID: 68133
• Molecular Formular: C6H5BrFNO2S
• Molecular Mass: 254.0768032
• Monoisotopic Mass: 252.92083963
• SMILES: c1(cc(c(cc1)Br)F)S(=O)(=O)N
• Canonical SMILES: Brc1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C6H5BrFNO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: QTICZSSQSQDJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-3-fluorobenzenesulfonamide
• Synonyms: 4-Bromo-3-fluorobenzenesulphonamide; 4-Bromo-3-fluorobenzenesulfonamide; 4-Bromo-3-fluorobenzenesulphonamide 98%; 4-溴-3-氟苯磺酰胺; 4-溴-3-氟苯磺胺

Database IDs

• CAS Number: 263349-73-1
• EC Number: 000-000-0
• MDL Number: MFCD03094292
• PubChem SID: 24879633; 162033865
• PubChem CID: 2778404

CALCULATED PROPERTIES

• Acid pKa: 8.849291
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.490559
• LogD (pH = 7.4): 1.4773211
• Log P: 1.4907311
• Molar Refractivity: 46.0551 cm^3
• Polarizability: 18.48026 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C(lit.); 137-141°C; 142-143°C

Safety Information

• Storage Warning: IRRITANT; 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: 95+%; 97%
• Linear Formula: BrC6H3(F)SO2NH2

DETAILS

Sigma Aldrich - 559687

Packaging
1 g in glass bottle