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

• ChemBase ID: 810672
• Molecular Formular: C12H17BF2O2
• Molecular Mass: 242.0699864
• Monoisotopic Mass: 242.12896662
• SMILES: B(O)(O)c1c(c(c(cc1)CCCCCC)F)F
• Canonical SMILES: CCCCCCc1ccc(c(c1F)F)B(O)O
• InChI: InChI=1S/C12H17BF2O2/c1-2-3-4-5-6-9-7-8-10(13(16)17)12(15)11(9)14/h7-8,16-17H,2-6H2,1H3
• InChIKey: YKQITOFSFPCTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluoro-4-hexylphenyl)boronic acid
• IUPAC Traditional name: 2,3-difluoro-4-hexylphenylboronic acid
• Synonyms: 2,3-DIFLUORO-4-HEXYLPHENYL BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.168858
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3665752
• LogD (pH = 7.4): 4.299535
• Log P: 4.3675
• Molar Refractivity: 59.0825 cm^3
• Polarizability: 23.869362 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%