(4-chloropyridin-2-yl)boronic acid

• ChemBase ID: 289662
• Molecular Formular: C5H5BClNO2
• Molecular Mass: 157.3627
• Monoisotopic Mass: 157.01018649
• SMILES: Clc1cc(B(O)O)ncc1
• Canonical SMILES: OB(c1nccc(c1)Cl)O
• InChI: InChI=1S/C5H5BClNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3,9-10H
• InChIKey: KOLVACJGJSSBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloropyridin-2-yl)boronic acid
• IUPAC Traditional name: 4-chloropyridin-2-ylboronic acid
• Synonyms: (4-Chloropyridin-2-yl)boronic acid

Database IDs

• CAS Number: 870459-91-9
• PubChem SID: 180675193
• PubChem CID: 56924586

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.916279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.542832
• LogD (pH = 7.4): 1.429508
• Log P: 1.5445
• Molar Refractivity: 33.5649 cm^3
• Polarizability: 14.568803 Å^3
• Polar Surface Area: 53.35 Å^2

PROPERTIES

Product Information

• Purity: 95+%