4,5-dichloropyridine-3-carbaldehyde

• ChemBase ID: 814978
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(c(cncc1Cl)C=O)Cl
• Canonical SMILES: O=Cc1cncc(c1Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-2-9-1-4(3-10)6(5)8/h1-3H
• InChIKey: RYOHOUJPNPVRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloropyridine-3-carbaldehyde
• IUPAC Traditional name: 4,5-dichloropyridine-3-carbaldehyde
• Synonyms: 4,5-dichloronicotinaldehyde

Database IDs

• CAS Number: 1009334-04-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6761217
• LogD (pH = 7.4): 1.6761645
• Log P: 1.6761651
• Molar Refractivity: 40.0947 cm^3
• Polarizability: 15.246729 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%