6-bromo-3-chloropyridine-2-carboxylic acid

• ChemBase ID: 51712
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(c(ccc(n1)Br)Cl)C(=O)O
• Canonical SMILES: Brc1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C6H3BrClNO2/c7-4-2-1-3(8)5(9-4)6(10)11/h1-2H,(H,10,11)
• InChIKey: NVXKODKSZLGOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-3-chloropyridine-2-carboxylic acid
• Synonyms: 6-Bromo-3-chloropyridine-2-carboxylic acid; 6-bromo-3-chloropicolinic acid

Database IDs

• CAS Number: 1060815-76-0
• MDL Number: MFCD13185795
• PubChem SID: 162056475
• PubChem CID: 53410265

CALCULATED PROPERTIES

• Acid pKa: 3.2122047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.110974014
• LogD (pH = 7.4): -1.0660464
• Log P: 2.377326
• Molar Refractivity: 44.0551 cm^3
• Polarizability: 16.912457 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%