(2-benzylphenyl)boronic acid

• ChemBase ID: 286079
• Molecular Formular: C13H13BO2
• Molecular Mass: 212.05212
• Monoisotopic Mass: 212.10086006
• SMILES: B(c1c(Cc2ccccc2)cccc1)(O)O
• Canonical SMILES: OB(c1ccccc1Cc1ccccc1)O
• InChI: InChI=1S/C13H13BO2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,15-16H,10H2
• InChIKey: QGEKLPGERLPRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-benzylphenyl)boronic acid
• IUPAC Traditional name: 2-benzylphenylboronic acid
• Synonyms: (2-benzylphenyl)boranediol

Database IDs

• MDL Number: MFCD16725656
• PubChem SID: 180671610
• PubChem CID: 62252966

CALCULATED PROPERTIES

• Acid pKa: 8.756427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7202609
• LogD (pH = 7.4): 3.7018943
• Log P: 3.7205
• Molar Refractivity: 60.3407 cm^3
• Polarizability: 24.921982 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.662

Product Information

• Purity: 95%