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

• ChemBase ID: 813558
• Molecular Formular: C11H15BF2O2
• Molecular Mass: 228.0434064
• Monoisotopic Mass: 228.11331656
• SMILES: B(O)(O)c1c(c(c(cc1)CCCCC)F)F
• Canonical SMILES: CCCCCc1ccc(c(c1F)F)B(O)O
• InChI: InChI=1S/C11H15BF2O2/c1-2-3-4-5-8-6-7-9(12(15)16)11(14)10(8)13/h6-7,15-16H,2-5H2,1H3
• InChIKey: PXDXQWYWQJYZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluoro-4-pentylphenyl)boronic acid
• IUPAC Traditional name: 2,3-difluoro-4-pentylphenylboronic acid
• Synonyms: 2,3-DIFLUORO-4-PENTYLPHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.168858
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9702752
• LogD (pH = 7.4): 3.903235
• Log P: 3.9712
• Molar Refractivity: 54.4815 cm^3
• Polarizability: 22.04253 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%