4-bromo-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 98364
• Molecular Formular: C6H5BrFNO2S
• Molecular Mass: 254.0768032
• Monoisotopic Mass: 252.92083963
• SMILES: Fc1c(ccc(c1)Br)S(=O)(=O)N
• Canonical SMILES: Brc1ccc(c(c1)F)S(=O)(=O)N
• InChI: InChI=1S/C6H5BrFNO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: ZCPVDHZKGQQHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214210-30-7
• MDL Number: MFCD03094291
• PubChem SID: 162084802; 24880117
• PubChem CID: 2778903

CALCULATED PROPERTIES

• Acid pKa: 8.693326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4904847
• LogD (pH = 7.4): 1.4716853
• Log P: 1.4907311
• Molar Refractivity: 46.0551 cm^3
• Polarizability: 18.475046 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 131-135

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

• Linear Formula: BrC6H3(F)SO2NH2

DETAILS

Sigma Aldrich - 563625

Packaging
1 g in glass bottle