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

• ChemBase ID: 287749
• Molecular Formular: C17H21BO2
• Molecular Mass: 268.15844
• Monoisotopic Mass: 268.16346031
• SMILES: CCCCCc1ccc(c2ccc(B(O)O)cc2)cc1
• Canonical SMILES: CCCCCc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C17H21BO2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13,19-20H,2-5H2,1H3
• InChIKey: QRZCEXCQSFQDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121554-18-5
• MDL Number: MFCD07644474
• PubChem SID: 180673280
• PubChem CID: 15458089

CALCULATED PROPERTIES

• Acid pKa: 8.764027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3763647
• LogD (pH = 7.4): 5.35831
• Log P: 5.3766
• Molar Refractivity: 79.1849 cm^3
• Polarizability: 33.727142 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 97%