{3-[(benzyloxy)carbonyl]phenyl}boronic acid

• ChemBase ID: 74678
• Molecular Formular: C14H13BO4
• Molecular Mass: 256.06162
• Monoisotopic Mass: 256.0906893
• SMILES: O(Cc1ccccc1)C(=O)c1cc(ccc1)B(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C14H13BO4/c16-14(19-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(17)18/h1-9,17-18H,10H2
• InChIKey: JJEBLYAGYRLJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(benzyloxy)carbonyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(benzyloxy)carbonyl]phenylboronic acid
• Synonyms: (3-Benzyloxycarbonylphenyl)boronic acid; 3-BENZYLOXYCARBONYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 380430-52-4
• MDL Number: MFCD02179445
• PubChem SID: 162039597
• PubChem CID: 2773249

CALCULATED PROPERTIES

• Acid pKa: 8.573357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5636353
• LogD (pH = 7.4): 3.5359483
• Log P: 3.564
• Molar Refractivity: 67.2414 cm^3
• Polarizability: 27.54019 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%