2-bromo-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 98363
• Molecular Formular: C6H5BrFNO2S
• Molecular Mass: 254.0768032
• Monoisotopic Mass: 252.92083963
• SMILES: Brc1c(ccc(c1)F)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(c(c1)Br)S(=O)(=O)N
• InChI: InChI=1S/C6H5BrFNO2S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: FEUDPWHDKUOLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-4-fluorobenzenesulfonamide
• Synonyms: 2-Bromo-4-fluorobenzenesulphonamide; 2-Bromo-4-fluorobenzenesulfonamide; 2-BroMo-4-fluorobenzenesulfonaMide; 2-溴-4-氟苯磺酰胺

Database IDs

• CAS Number: 351003-60-6
• MDL Number: MFCD03094290
• PubChem SID: 162084801; 24879631
• PubChem CID: 2778403

CALCULATED PROPERTIES

• Acid pKa: 8.777711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4905282
• LogD (pH = 7.4): 1.4749727
• Log P: 1.4907311
• Molar Refractivity: 46.0551 cm^3
• Polarizability: 18.478138 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-175 °C(lit.); 171-175°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: BrC6H3(F)SO2NH2

DETAILS

Sigma Aldrich - 559679

Packaging
1 g in glass bottle