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

• ChemBase ID: 64246
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(c1cc(c(OCc2ccccc2)cc1)OC)(O)O
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)B(O)O
• InChI: InChI=1S/C14H15BO4/c1-18-14-9-12(15(16)17)7-8-13(14)19-10-11-5-3-2-4-6-11/h2-9,16-17H,10H2,1H3
• InChIKey: PBVVDNNISDIUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3-methoxyphenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-methoxyphenylboronic acid
• Synonyms: 4-Benzyloxy-3-methoxybenzeneboronic acid 98%; 4-Benzyloxoy-3-methoxyphenylboronic acid

Database IDs

• CAS Number: 243990-53-6
• MDL Number: MFCD09027252
• PubChem SID: 162029985
• PubChem CID: 10682603

CALCULATED PROPERTIES

• Acid pKa: 8.779325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.910773
• LogD (pH = 7.4): 2.8933308
• Log P: 2.911
• Molar Refractivity: 68.1425 cm^3
• Polarizability: 28.15776 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98+%