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

• ChemBase ID: 69159
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(c(ccc(n1)Cl)Br)C(=O)O
• Canonical SMILES: Clc1ccc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: RDZPMWLHALUNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-6-chloropyridine-2-carboxylic acid
• Synonyms: 3-Bromo-6-chloropyridine-2-carboxylic acid; 3-Bromo-6-chloropicolinic acid; 3-Bromo-2-carboxy-6-chloropyridine; 3-Bromo-6-chloropyridine-2-carboxylic acid 97%; 3-BROMO-6-CHLORO-2-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 929000-66-8
• MDL Number: MFCD09258777
• PubChem SID: 162034888
• PubChem CID: 26966732

CALCULATED PROPERTIES

• Acid pKa: 3.2625875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1734412
• LogD (pH = 7.4): -1.041829
• Log P: 2.3919811
• Molar Refractivity: 44.2742 cm^3
• Polarizability: 16.894976 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%