5-bromo-4-chloropyridine-3-carbaldehyde

• ChemBase ID: 814989
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: c1(c(cncc1Br)C=O)Cl
• Canonical SMILES: O=Cc1cncc(c1Cl)Br
• InChI: InChI=1S/C6H3BrClNO/c7-5-2-9-1-4(3-10)6(5)8/h1-3H
• InChIKey: LSNBFATWINWCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-4-chloropyridine-3-carbaldehyde
• Synonyms: 5-bromo-4-chloronicotinaldehyde

Database IDs

• CAS Number: 1060802-24-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.840824
• LogD (pH = 7.4): 1.8408724
• Log P: 1.840873
• Molar Refractivity: 42.9127 cm^3
• Polarizability: 16.287529 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%