(6-chloropyridin-2-yl)boronic acid

• ChemBase ID: 80116
• Molecular Formular: C5H5BClNO2
• Molecular Mass: 157.3627
• Monoisotopic Mass: 157.01018649
• SMILES: n1c(cccc1Cl)B(O)O
• Canonical SMILES: Clc1cccc(n1)B(O)O
• InChI: InChI=1S/C5H5BClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3,9-10H
• InChIKey: GDJTYQJAQCXFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-2-yl)boronic acid
• IUPAC Traditional name: 6-chloropyridin-2-ylboronic acid
• Synonyms: 2-Borono-6-chloropyridine; 6-Chloropyridine-2-boronic acid; (6-Chloropyridin-2-yl)boronic acid

Database IDs

• CAS Number: 652148-90-8
• MDL Number: MFCD08063028
• PubChem SID: 162067236
• PubChem CID: 22832087

CALCULATED PROPERTIES

• Acid pKa: 7.935549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9136184
• LogD (pH = 7.4): 1.8046216
• Log P: 1.9152
• Molar Refractivity: 34.6262 cm^3
• Polarizability: 14.6250925 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store at -20°C/Store under Argon

Product Information

• Purity: 95+%; 98%