4-bromo-2,5-difluorobenzene-1-sulfonamide

• ChemBase ID: 6574
• Molecular Formular: C6H4BrF2NO2S
• Molecular Mass: 272.0672664
• Monoisotopic Mass: 270.91141781
• SMILES: c1(c(cc(c(c1)S(=O)(=O)N)F)Br)F
• Canonical SMILES: Fc1cc(c(cc1Br)F)S(=O)(=O)N
• InChI: InChI=1S/C6H4BrF2NO2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: MINSVLXUGHJBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-2,5-difluorobenzenesulfonamide
• Synonyms: 4-Bromo-2,5-difluorobenzenesulfonamide; 4-Bromo-2,5-difluorobenzenesulphonamide 97%; 4-Bromo-2,5-difluorobenzenesulfonamide; 4-溴-2,5-二氟苯磺酰胺

Database IDs

• CAS Number: 214209-98-0
• MDL Number: MFCD01569463
• PubChem SID: 160969881
• PubChem CID: 2773293

CALCULATED PROPERTIES

• Acid pKa: 7.372037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6283053
• LogD (pH = 7.4): 1.3680438
• Log P: 1.6334331
• Molar Refractivity: 46.2715 cm^3
• Polarizability: 18.41626 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C; 167-169°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98+%