(3,5-difluoropyridin-4-yl)boronic acid

• ChemBase ID: 811427
• Molecular Formular: C5H4BF2NO2
• Molecular Mass: 158.8985664
• Monoisotopic Mass: 159.03031521
• SMILES: B(O)(O)c1c(cncc1F)F
• Canonical SMILES: OB(c1c(F)cncc1F)O
• InChI: InChI=1S/C5H4BF2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2,10-11H
• InChIKey: AJCALFSHGHOQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluoropyridin-4-yl)boronic acid
• IUPAC Traditional name: 3,5-difluoropyridin-4-ylboronic acid
• Synonyms: 3,5-DIFLUOROPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 956003-87-5

CALCULATED PROPERTIES

• Acid pKa: 7.5009155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6026108
• LogD (pH = 7.4): 0.35366267
• Log P: 0.6069
• Molar Refractivity: 28.8794 cm^3
• Polarizability: 12.258059 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%