[2-(benzyloxy)-5-methylphenyl]boronic acid

• ChemBase ID: 32623
• Molecular Formular: C14H15BO3
• Molecular Mass: 242.0781
• Monoisotopic Mass: 242.11142474
• SMILES: c1(c(ccc(c1)C)OCc1ccccc1)B(O)O
• Canonical SMILES: Cc1ccc(c(c1)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C14H15BO3/c1-11-7-8-14(13(9-11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3
• InChIKey: AMBDTEZABFLVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-5-methylphenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-methylphenylboronic acid
• Synonyms: 2-Benzyloxy-5-methylphenylboronic acid

Database IDs

• CAS Number: 127972-17-2
• MDL Number: MFCD06801733
• PubChem SID: 160995930
• PubChem CID: 14631588

CALCULATED PROPERTIES

• Acid pKa: 8.428441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.630391
• LogD (pH = 7.4): 3.5922163
• Log P: 3.6309
• Molar Refractivity: 66.7205 cm^3
• Polarizability: 27.413061 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%