4-bromo-2-fluoro-1-methanesulfonylbenzene

• ChemBase ID: 98868
• Molecular Formular: C7H6BrFO2S
• Molecular Mass: 253.0887432
• Monoisotopic Mass: 251.92559065
• SMILES: Brc1cc(c(cc1)S(=O)(=O)C)F
• Canonical SMILES: Brc1ccc(c(c1)F)S(=O)(=O)C
• InChI: InChI=1S/C7H6BrFO2S/c1-12(10,11)7-3-2-5(8)4-6(7)9/h2-4H,1H3
• InChIKey: ISSNNKYYINPTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-methanesulfonylbenzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-methanesulfonylbenzene
• Synonyms: 4-Bromo-2-fluoro-1-(methylsulphonyl)benzene; 4-Bromo-2-fluorophenyl methyl sulphone 98%

Database IDs

• CAS Number: 648904-84-1
• MDL Number: MFCD11855948
• PubChem SID: 162085213
• PubChem CID: 45933720

CALCULATED PROPERTIES

• Acid pKa: 19.546648
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.725009
• LogD (pH = 7.4): 1.725009
• Log P: 1.725009
• Molar Refractivity: 47.9008 cm^3
• Polarizability: 19.079554 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-92°C

Safety Information

• Storage Warning: Irritant