2-bromo-4,6-difluorobenzene-1-sulfonamide

• ChemBase ID: 21412
• Molecular Formular: C6H4BrF2NO2S
• Molecular Mass: 272.0672664
• Monoisotopic Mass: 270.91141781
• SMILES: c1(c(cc(cc1F)F)Br)S(=O)(=O)N
• Canonical SMILES: Fc1cc(F)c(c(c1)Br)S(=O)(=O)N
• InChI: InChI=1S/C6H4BrF2NO2S/c7-4-1-3(8)2-5(9)6(4)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: NHXOSMOBFMOMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-4,6-difluorobenzenesulfonamide
• Synonyms: 2-Bromo-4,6-difluorobenzenesulfonamide; 2-Bromo-4,6-difluorobenzenesulfonamide; 2-溴-4,6-二氟苯磺酰胺

Database IDs

• MDL Number: MFCD08704578
• PubChem SID: 160984719
• PubChem CID: 16793741

CALCULATED PROPERTIES

• Polarizability: 18.413824 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.3402004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6279184
• LogD (pH = 7.4): 1.3548892
• Log P: 1.6334331
• Molar Refractivity: 46.2715 cm^3

PROPERTIES

Physical Property

• Melting Point: 125-126°C; 125-126°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: 97%