[4-(benzyloxy)-3-formylphenyl]boronic acid

• ChemBase ID: 813652
• Molecular Formular: C14H13BO4
• Molecular Mass: 256.06162
• Monoisotopic Mass: 256.0906893
• SMILES: B(O)(O)c1cc(c(cc1)OCc1ccccc1)C=O
• Canonical SMILES: O=Cc1cc(ccc1OCc1ccccc1)B(O)O
• InChI: InChI=1S/C14H13BO4/c16-9-12-8-13(15(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-9,17-18H,10H2
• InChIKey: SELUMTHJWHLSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3-formylphenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-formylphenylboronic acid
• Synonyms: 3-FORMYL-4-BENZYLOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 121124-98-9

CALCULATED PROPERTIES

• Acid pKa: 8.765881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.838966
• LogD (pH = 7.4): 2.8209867
• Log P: 2.8392
• Molar Refractivity: 68.2633 cm^3
• Polarizability: 27.534157 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%