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

• ChemBase ID: 32972
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1c(nc(c(c1)C(=O)O)Cl)Br
• Canonical SMILES: OC(=O)c1ccc(nc1Cl)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
• InChIKey: CSHIGVLXOXJJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060815-67-9
• MDL Number: MFCD11857719
• PubChem SID: 160996279
• PubChem CID: 46736842

CALCULATED PROPERTIES

• Acid pKa: 3.6069493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32299903
• LogD (pH = 7.4): -1.128949
• Log P: 2.2116528
• Molar Refractivity: 45.4884 cm^3
• Polarizability: 16.949888 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3BrClNO2

DETAILS

Sigma Aldrich - ADE000582

Other Notes
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