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

• ChemBase ID: 810674
• Molecular Formular: C17H20BFO2
• Molecular Mass: 286.1489032
• Monoisotopic Mass: 286.1540385
• SMILES: B(O)(O)c1c(cc(cc1)c1ccc(cc1)CCCCC)F
• Canonical SMILES: CCCCCc1ccc(cc1)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C17H20BFO2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(18(20)21)17(19)12-15/h6-12,20-21H,2-5H2,1H3
• InChIKey: CCBMYLLGXOKXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-4-(4-pentylphenyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-4-(4-pentylphenyl)phenylboronic acid
• Synonyms: 3-FLUORO-4'-PENTYLBIPHENYL-4-BORONIC ACID

Database IDs

• CAS Number: 163129-14-4

CALCULATED PROPERTIES

• Acid pKa: 8.210015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.515259
• LogD (pH = 7.4): 5.4538636
• Log P: 5.5161
• Molar Refractivity: 79.4013 cm^3
• Polarizability: 33.283062 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%