[4-chloro-6-(trifluoromethyl)pyridin-2-yl]boronic acid

• ChemBase ID: 814850
• Molecular Formular: C6H4BClF3NO2
• Molecular Mass: 225.3606696
• Monoisotopic Mass: 224.99757111
• SMILES: B(O)(O)c1nc(cc(c1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C6H4BClF3NO2/c8-3-1-4(6(9,10)11)12-5(2-3)7(13)14/h1-2,13-14H
• InChIKey: DYFBEYOWJMYYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-6-(trifluoromethyl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)pyridin-2-ylboronic acid
• Synonyms: 4-chloro-6-(trifluoromethyl)pyridin-2-ylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 7.8360367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.824412
• LogD (pH = 7.4): 2.69135
• Log P: 2.8264
• Molar Refractivity: 39.1666 cm^3
• Polarizability: 16.04434 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%