(3-fluoro-4-methanesulfonylphenyl)boronic acid

• ChemBase ID: 96966
• Molecular Formular: C7H8BFO4S
• Molecular Mass: 218.0104232
• Monoisotopic Mass: 218.02203836
• SMILES: S(=O)(=O)(c1c(cc(cc1)B(O)O)F)C
• Canonical SMILES: OB(c1ccc(c(c1)F)S(=O)(=O)C)O
• InChI: InChI=1S/C7H8BFO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
• InChIKey: RJKFNKNDTBNEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-methanesulfonylphenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-4-methanesulfonylphenylboronic acid
• Synonyms: 3-Fluoro-4-(methylsulphonyl)benzeneboronic acid; (3-Fluoro-4-(methylsulfonyl)phenyl)boronic acid

Database IDs

• CAS Number: 648904-83-0
• MDL Number: MFCD09878323
• PubChem SID: 162083605
• PubChem CID: 45933628

CALCULATED PROPERTIES

• Acid pKa: 8.303762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5504219
• LogD (pH = 7.4): 0.50027674
• Log P: 0.5511
• Molar Refractivity: 44.8235 cm^3
• Polarizability: 19.330576 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-104°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%