4,5-dichloropyridine-2-carbaldehyde

• ChemBase ID: 814977
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(c(cnc(c1)C=O)Cl)Cl
• Canonical SMILES: O=Cc1ncc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-1-4(3-10)9-2-6(5)8/h1-3H
• InChIKey: ONVAALUCQNVWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloropyridine-2-carbaldehyde
• IUPAC Traditional name: 4,5-dichloropyridine-2-carbaldehyde
• Synonyms: 4,5-dichloropicolinaldehyde

Database IDs

• CAS Number: 1060802-04-1

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.3506994
• LogD (pH = 7.4): 2.350708
• Log P: 2.3507082
• Molar Refractivity: 39.7095 cm^3
• Polarizability: 15.240013 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%