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

• ChemBase ID: 814856
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: OC(=O)c1cc(cc(n1)Br)Cl
• Canonical SMILES: Clc1cc(Br)nc(c1)C(=O)O
• InChI: InChI=1S/C6H3BrClNO2/c7-5-2-3(8)1-4(9-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: JVVWGSKTCYSGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060811-25-7

CALCULATED PROPERTIES

• Acid pKa: 3.525823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4097177
• LogD (pH = 7.4): -0.990433
• Log P: 2.377326
• Molar Refractivity: 44.0551 cm^3
• Polarizability: 16.889109 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%