2,5-dichloropyridine-4-carbaldehyde

• ChemBase ID: 43748
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(c(cnc(c1)Cl)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ncc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-2-9-6(8)1-4(5)3-10/h1-3H
• InChIKey: UIPSRNHDSBVXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyridine-4-carbaldehyde
• IUPAC Traditional name: 2,5-dichloropyridine-4-carbaldehyde
• Synonyms: 2,5-Dichloroisonicotinaldehyde; 2,5-DICHLORO-4-FORMYLPYRIDINE

Database IDs

• CAS Number: 102645-33-0
• MDL Number: MFCD06410679
• PubChem SID: 162048511
• PubChem CID: 2762993

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: 15.271387 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 74 °C; 73-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%