(2-bromo-5-chloropyridin-4-yl)boronic acid

• ChemBase ID: 87909
• Molecular Formular: C5H4BBrClNO2
• Molecular Mass: 236.25876
• Monoisotopic Mass: 234.92069845
• SMILES: n1c(cc(c(c1)Cl)B(O)O)Br
• Canonical SMILES: Brc1ncc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C5H4BBrClNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2,10-11H
• InChIKey: OEBDNRIHMPUZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-chloropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-bromo-5-chloropyridin-4-ylboronic acid
• Synonyms: 2-Bromo-5-chloropyridine-4-boronic acid

Database IDs

• CAS Number: 1072952-51-2
• MDL Number: MFCD08064041
• PubChem SID: 162074949
• PubChem CID: 44119171

CALCULATED PROPERTIES

• Acid pKa: 8.145349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0342238
• LogD (pH = 7.4): 1.9637507
• Log P: 2.0352
• Molar Refractivity: 41.7164 cm^3
• Polarizability: 17.655012 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%