4-bromo-6-chloropyridine-2-carboxylic acid

• ChemBase ID: 813659
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: OC(=O)c1cc(cc(n1)Cl)Br
• Canonical SMILES: Brc1cc(Cl)nc(c1)C(=O)O
• InChI: InChI=1S/C6H3BrClNO2/c7-3-1-4(6(10)11)9-5(8)2-3/h1-2H,(H,10,11)
• InChIKey: LURFXJAIIJVQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-6-chloropyridine-2-carboxylic acid
• Synonyms: 4-bromo-6-chloropicolinic acid

Database IDs

• CAS Number: 1060805-66-4

CALCULATED PROPERTIES

• Acid pKa: 3.5321715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4309257
• LogD (pH = 7.4): -0.9736516
• Log P: 2.3919811
• Molar Refractivity: 44.2742 cm^3
• Polarizability: 16.890009 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%