[4-(4-butylphenyl)phenyl]boronic acid

• ChemBase ID: 797470
• Molecular Formular: C16H19BO2
• Molecular Mass: 254.13186
• Monoisotopic Mass: 254.14781025
• SMILES: B(O)(O)c1ccc(cc1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C16H19BO2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-12,18-19H,2-4H2,1H3
• InChIKey: DKCMBSJGEAEGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 145413-17-8

CALCULATED PROPERTIES

• Acid pKa: 8.764028
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.980065
• LogD (pH = 7.4): 4.9620104
• Log P: 4.9803
• Molar Refractivity: 74.5839 cm^3
• Polarizability: 31.880201 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%