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

• ChemBase ID: 804982
• Molecular Formular: C5H4BCl2NO2
• Molecular Mass: 191.80776
• Monoisotopic Mass: 190.97121413
• SMILES: B(O)(O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: OB(c1cc(Cl)nc(c1)Cl)O
• InChI: InChI=1S/C5H4BCl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2,10-11H
• InChIKey: JFUQZFQJFYZZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072951-54-2

CALCULATED PROPERTIES

• Acid pKa: 8.378421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.104729
• LogD (pH = 7.4): 2.0621228
• Log P: 2.1053
• Molar Refractivity: 40.1788 cm^3
• Polarizability: 16.63761 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%