4-bromo-6-chloropyridine-2-carbaldehyde

• ChemBase ID: 814876
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: c1(cc(nc(c1)C=O)Cl)Br
• Canonical SMILES: O=Cc1cc(Br)cc(n1)Cl
• InChI: InChI=1S/C6H3BrClNO/c7-4-1-5(3-10)9-6(8)2-4/h1-3H
• InChIKey: WBFXAJGEAZAEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-chloropyridine-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-6-chloropyridine-2-carbaldehyde
• Synonyms: 4-bromo-6-chloropicolinaldehyde

Database IDs

• CAS Number: 1060811-63-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7355933
• LogD (pH = 7.4): 2.7355933
• Log P: 2.7355933
• Molar Refractivity: 43.5888 cm^3
• Polarizability: 16.315393 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%