2,3-dichloropyridine-4-carbaldehyde

• ChemBase ID: 43577
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(c(c(C=O)ccn1)Cl)Cl
• Canonical SMILES: O=Cc1ccnc(c1Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-4(3-10)1-2-9-6(5)8/h1-3H
• InChIKey: BSNLYVFMZPQWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloropyridine-4-carbaldehyde
• IUPAC Traditional name: 2,3-dichloropyridine-4-carbaldehyde
• Synonyms: 2,3-Dichloroisonicotinaldehyde

Database IDs

• CAS Number: 884495-41-4
• MDL Number: MFCD08277282
• PubChem SID: 162048340
• PubChem CID: 40786916

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: 15.301037 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%