5,6-dichloropyridine-3-carbaldehyde

• ChemBase ID: 51887
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: n1c(c(cc(c1)C=O)Cl)Cl
• Canonical SMILES: O=Cc1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-3H
• InChIKey: ROSCFXKNBQZLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyridine-3-carbaldehyde
• IUPAC Traditional name: 5,6-dichloropyridine-3-carbaldehyde
• Synonyms: 5,6-Dichloropyridine-3-carbaldehyde; 2,3-Dichloro-5-forMylpyridine

Database IDs

• CAS Number: 408526-50-1; 71690-05-6
• MDL Number: MFCD08448226
• PubChem SID: 162056650
• PubChem CID: 11535654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8963423
• LogD (pH = 7.4): 1.8963423
• Log P: 1.8963423
• Molar Refractivity: 41.156 cm^3
• Polarizability: 15.290831 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%