{4-[4-(pentyloxy)phenyl]phenyl}boronic acid

• ChemBase ID: 797471
• Molecular Formular: C17H21BO3
• Molecular Mass: 284.15784
• Monoisotopic Mass: 284.15837493
• SMILES: B(O)(O)c1ccc(cc1)c1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C17H21BO3/c1-2-3-4-13-21-17-11-7-15(8-12-17)14-5-9-16(10-6-14)18(19)20/h5-12,19-20H,2-4,13H2,1H3
• InChIKey: DBDYXLZXTNHAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(pentyloxy)phenyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[4-(pentyloxy)phenyl]phenylboronic acid
• Synonyms: [4'-(pentyloxy)[1,1'-biphenyl]-4-yl]boronic acid

Database IDs

• CAS Number: 158937-25-8

CALCULATED PROPERTIES

• Acid pKa: 8.767751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.674967
• LogD (pH = 7.4): 4.6570635
• Log P: 4.6752
• Molar Refractivity: 80.6775 cm^3
• Polarizability: 34.42522 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%