(2,3-difluoro-4-heptylphenyl)boronic acid

• ChemBase ID: 810673
• Molecular Formular: C13H19BF2O2
• Molecular Mass: 256.0965664
• Monoisotopic Mass: 256.14461669
• SMILES: B(O)(O)c1c(c(c(cc1)CCCCCCC)F)F
• Canonical SMILES: CCCCCCCc1ccc(c(c1F)F)B(O)O
• InChI: InChI=1S/C13H19BF2O2/c1-2-3-4-5-6-7-10-8-9-11(14(17)18)13(16)12(10)15/h8-9,17-18H,2-7H2,1H3
• InChIKey: WVEIGGAYFCCBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluoro-4-heptylphenyl)boronic acid
• IUPAC Traditional name: 2,3-difluoro-4-heptylphenylboronic acid
• Synonyms: 2,3-DIFLUORO-4-HEPTYLPHENYL BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.168858
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.762875
• LogD (pH = 7.4): 4.6958346
• Log P: 4.7638
• Molar Refractivity: 63.6835 cm^3
• Polarizability: 25.69857 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%