4-bromo-6-chloropyridine-3-carbaldehyde

• ChemBase ID: 798917
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: c1(c(cnc(c1)Cl)C=O)Br
• Canonical SMILES: Clc1cc(Br)c(cn1)C=O
• InChI: InChI=1S/C6H3BrClNO/c7-5-1-6(8)9-2-4(5)3-10/h1-3H
• InChIKey: VIRJSSSWMBEHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-6-chloropyridine-3-carbaldehyde
• Synonyms: 4-bromo-6-chloronicotinaldehyde

Database IDs

• CAS Number: 1060805-64-2

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: 16.31471 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%