(biphenylen-1-yl)boronic acid

• ChemBase ID: 101160
• Molecular Formular: C12H9BO2
• Molecular Mass: 196.00966
• Monoisotopic Mass: 196.06955993
• SMILES: c12c(c3c1cccc3)cccc2B(O)O
• Canonical SMILES: OB(c1cccc2c1c1ccccc21)O
• InChI: InChI=1S/C12H9BO2/c14-13(15)11-7-3-6-10-8-4-1-2-5-9(8)12(10)11/h1-7,14-15H
• InChIKey: JQRRFDWXQOQICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (biphenylen-1-yl)boronic acid
• IUPAC Traditional name: biphenylen-1-ylboronic acid
• Synonyms: 1-biphenylenylboronic acid

Database IDs

• CAS Number: 499769-97-0
• MDL Number: MFCD03783561
• PubChem SID: 162087497
• PubChem CID: 2795479

CALCULATED PROPERTIES

• Acid pKa: 8.57747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9616387
• LogD (pH = 7.4): 2.9342036
• Log P: 2.962
• Molar Refractivity: 54.8179 cm^3
• Polarizability: 25.290579 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%