(2-fluoro-5-phenoxyphenyl)boronic acid

• ChemBase ID: 291294
• Molecular Formular: C12H10BFO3
• Molecular Mass: 232.0154032
• Monoisotopic Mass: 232.0707028
• SMILES: Fc1ccc(Oc2ccccc2)cc1B(O)O
• Canonical SMILES: OB(c1cc(ccc1F)Oc1ccccc1)O
• InChI: InChI=1S/C12H10BFO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8,15-16H
• InChIKey: HEOPBVFYBMPJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-phenoxyphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-phenoxyphenylboronic acid
• Synonyms: (2-Fluoro-5-phenoxyphenyl)boronic acid

Database IDs

• CAS Number: 1256355-01-7
• MDL Number: MFCD17214247
• PubChem SID: 180676825
• PubChem CID: 53216472

CALCULATED PROPERTIES

• Acid pKa: 8.0766535
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2071567
• LogD (pH = 7.4): 3.1256955
• Log P: 3.2083
• Molar Refractivity: 57.0607 cm^3
• Polarizability: 23.526333 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%