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

• ChemBase ID: 797469
• Molecular Formular: C15H17BO2
• Molecular Mass: 240.10528
• Monoisotopic Mass: 240.13216018
• SMILES: B(O)(O)c1ccc(cc1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C15H17BO2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11,17-18H,2-3H2,1H3
• InChIKey: NOQFUISBLHCDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153035-56-4

CALCULATED PROPERTIES

• Acid pKa: 8.764042
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.583765
• LogD (pH = 7.4): 4.565711
• Log P: 4.584
• Molar Refractivity: 69.9829 cm^3
• Polarizability: 30.033285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%