4,6-dichloropyridine-3-carbaldehyde

• ChemBase ID: 54862
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(c(cc(nc1)Cl)Cl)C=O
• Canonical SMILES: Clc1cc(Cl)ncc1C=O
• InChI: InChI=1S/C6H3Cl2NO/c7-5-1-6(8)9-2-4(5)3-10/h1-3H
• InChIKey: AKYJFAHYRMPRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyridine-3-carbaldehyde
• IUPAC Traditional name: 4,6-dichloropyridine-3-carbaldehyde
• Synonyms: 4,6-Dichloronicotinaldehyde; 4,6-Dichloropyridine-3-carbaldehyde

Database IDs

• CAS Number: 1060811-62-2
• MDL Number: MFCD12025485
• PubChem SID: 162059625
• PubChem CID: 21698042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.896342
• LogD (pH = 7.4): 1.8963423
• Log P: 1.8963423
• Molar Refractivity: 41.156 cm^3
• Polarizability: 15.267579 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%