[4-(benzyloxy)-2-formylphenyl]boronic acid

• ChemBase ID: 91454
• Molecular Formular: C14H13BO4
• Molecular Mass: 256.06162
• Monoisotopic Mass: 256.0906893
• SMILES: B(c1ccc(cc1C=O)OCc1ccccc1)(O)O
• Canonical SMILES: O=Cc1cc(OCc2ccccc2)ccc1B(O)O
• InChI: InChI=1S/C14H13BO4/c16-9-12-8-13(6-7-14(12)15(17)18)19-10-11-4-2-1-3-5-11/h1-9,17-18H,10H2
• InChIKey: XRARNEIDTRHXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-2-formylphenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-2-formylphenylboronic acid
• Synonyms: 4-Benzyloxy-2-formylbenzeneboronic acid

Database IDs

• MDL Number: MFCD02179486
• PubChem SID: 162078153
• PubChem CID: 3827645

CALCULATED PROPERTIES

• Acid pKa: 8.485373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8387535
• LogD (pH = 7.4): 2.8050876
• Log P: 2.8392
• Molar Refractivity: 68.2633 cm^3
• Polarizability: 27.534334 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive