{4-[(4-methylphenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 77150
• Molecular Formular: C14H15BO3
• Molecular Mass: 242.0781
• Monoisotopic Mass: 242.11142474
• SMILES: B(c1ccc(cc1)OCc1ccc(cc1)C)(O)O
• Canonical SMILES: Cc1ccc(cc1)COc1ccc(cc1)B(O)O
• InChI: InChI=1S/C14H15BO3/c1-11-2-4-12(5-3-11)10-18-14-8-6-13(7-9-14)15(16)17/h2-9,16-17H,10H2,1H3
• InChIKey: VDNJTMREUYRXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methylphenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[(4-methylphenyl)methoxy]phenylboronic acid
• Synonyms: 4-(4-Methylbenzyloxy)benzeneboronic acid

Database IDs

• MDL Number: MFCD06796324
• PubChem SID: 162042024
• PubChem CID: 43327872

CALCULATED PROPERTIES

• Acid pKa: 8.87567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6307182
• LogD (pH = 7.4): 3.6166894
• Log P: 3.6309
• Molar Refractivity: 66.7205 cm^3
• Polarizability: 27.411074 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%