(4,6-dichloropyridin-2-yl)boronic acid

• ChemBase ID: 814905
• Molecular Formular: C5H4BCl2NO2
• Molecular Mass: 191.80776
• Monoisotopic Mass: 190.97121413
• SMILES: B(O)(O)c1nc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)nc(c1)B(O)O
• InChI: InChI=1S/C5H4BCl2NO2/c7-3-1-4(6(10)11)9-5(8)2-3/h1-2,10-11H
• InChIKey: JFUCSOSOJQEQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,6-dichloropyridin-2-yl)boronic acid
• IUPAC Traditional name: 4,6-dichloropyridin-2-ylboronic acid
• Synonyms: 4,6-dichloropyridin-2-ylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 7.842478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4312413
• LogD (pH = 7.4): 2.299863
• Log P: 2.4332
• Molar Refractivity: 39.431 cm^3
• Polarizability: 16.586063 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%