(2-fluoro-3-phenylphenyl)boronic acid

• ChemBase ID: 291170
• Molecular Formular: C12H10BFO2
• Molecular Mass: 216.0160032
• Monoisotopic Mass: 216.07578818
• SMILES: Fc1c(B(O)O)cccc1c1ccccc1
• Canonical SMILES: OB(c1cccc(c1F)c1ccccc1)O
• InChI: InChI=1S/C12H10BFO2/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16/h1-8,15-16H
• InChIKey: VLUZUMHBJXPCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-3-phenylphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-3-phenylphenylboronic acid
• Synonyms: (2-Fluoro-[1,1'-biphenyl]-3-yl)boronic acid

Database IDs

• CAS Number: 1218790-57-8
• MDL Number: MFCD15143460
• PubChem SID: 180676701
• PubChem CID: 53216360

CALCULATED PROPERTIES

• Acid pKa: 8.169236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.462776
• LogD (pH = 7.4): 3.3957922
• Log P: 3.4637
• Molar Refractivity: 55.9561 cm^3
• Polarizability: 24.140484 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%