[2,3-difluoro-4-(4-pentylphenyl)phenyl]boronic acid

• ChemBase ID: 810675
• Molecular Formular: C17H19BF2O2
• Molecular Mass: 304.1393664
• Monoisotopic Mass: 304.14461669
• SMILES: B(O)(O)c1c(c(c(cc1)c1ccc(cc1)CCCCC)F)F
• Canonical SMILES: CCCCCc1ccc(cc1)c1ccc(c(c1F)F)B(O)O
• InChI: InChI=1S/C17H19BF2O2/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-11-15(18(21)22)17(20)16(14)19/h6-11,21-22H,2-5H2,1H3
• InChIKey: IYOLXARVDPOJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.117398
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.6545587
• LogD (pH = 7.4): 5.5797853
• Log P: 5.6556
• Molar Refractivity: 79.6177 cm^3
• Polarizability: 32.90887 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%