2,5-dichloropyridine-3-carbaldehyde

• ChemBase ID: 41485
• Molecular Formular: C6H3Cl2NO
• Molecular Mass: 176.00012
• Monoisotopic Mass: 174.95916908
• SMILES: c1(c(ncc(c1)Cl)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)cnc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-1-4(3-10)6(8)9-2-5/h1-3H
• InChIKey: IJHUAOWEHGGIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyridine-3-carbaldehyde
• IUPAC Traditional name: 2,5-dichloropyridine-3-carbaldehyde
• Synonyms: 2,5-Dichloronicotinaldehyde; 2,5-Dichloronicotinaldehyde

Database IDs

• CAS Number: 176433-49-1
• MDL Number: MFCD08056627
• PubChem SID: 162046248
• PubChem CID: 21973274

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: 15.271341 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 92 °C; 89-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C6H3Cl2NO

DETAILS

Sigma Aldrich - ADE000188

Other Notes
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