5-bromo-6-chloropyridine-3-carbaldehyde

• ChemBase ID: 815719
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: c1c(cnc(c1Br)Cl)C=O
• Canonical SMILES: O=Cc1cnc(c(c1)Br)Cl
• InChI: InChI=1S/C6H3BrClNO/c7-5-1-4(3-10)2-9-6(5)8/h1-3H
• InChIKey: JUMZDNQKFRBLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-6-chloropyridine-3-carbaldehyde
• Synonyms: 5-bromo-6-chloronicotinaldehyde

Database IDs

• CAS Number: 71702-00-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0610502
• LogD (pH = 7.4): 2.0610502
• Log P: 2.0610502
• Molar Refractivity: 43.974 cm^3
• Polarizability: 16.329645 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%