6-bromo-4-chloropyridine-3-carboxylic acid

• ChemBase ID: 815131
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: OC(=O)c1c(cc(nc1)Br)Cl
• Canonical SMILES: OC(=O)c1cnc(cc1Cl)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-5-1-4(8)3(2-9-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: XWVFYJPQFMTKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-chloropyridine-3-carboxylic acid
• Synonyms: 6-bromo-4-chloronicotinic acid

Database IDs

• CAS Number: 1060808-92-5

CALCULATED PROPERTIES

• Acid pKa: 3.5988624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09497047
• LogD (pH = 7.4): -1.3519784
• Log P: 1.9914756
• Molar Refractivity: 44.4271 cm^3
• Polarizability: 16.899452 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%