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

• ChemBase ID: 803384
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(O)(O)c1cc(c(cc1)OC)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)B(O)O
• InChI: InChI=1S/C14H15BO4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9,16-17H,10H2,1H3
• InChIKey: GKHSIZCQILKQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzyloxy)-4-methoxyphenyl]boronic acid
• IUPAC Traditional name: 3-(benzyloxy)-4-methoxyphenylboronic acid
• Synonyms: 3-(BENZYLOXY)-4-METHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 243990-54-7

CALCULATED PROPERTIES

• Acid pKa: 8.782853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.910775
• LogD (pH = 7.4): 2.893471
• Log P: 2.911
• Molar Refractivity: 68.1425 cm^3
• Polarizability: 28.157751 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%