2,5-dichloro-3-methoxypyridine-4-carbaldehyde

• ChemBase ID: 65591
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(cnc(c(c1C=O)OC)Cl)Cl
• Canonical SMILES: COc1c(Cl)ncc(c1C=O)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-6-4(3-11)5(8)2-10-7(6)9/h2-3H,1H3
• InChIKey: NWRASMAEBDJTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-methoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 2,5-dichloro-3-methoxypyridine-4-carbaldehyde
• Synonyms: 2,5-Dichloro-3-methoxyisonicotinaldehyde; 2,5-Dichloro-3-methoxyisonicotinaldehyde

Database IDs

• MDL Number: MFCD20487035
• PubChem SID: 162031330
• PubChem CID: 50989194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.738671
• LogD (pH = 7.4): 1.738671
• Log P: 1.738671
• Molar Refractivity: 47.6192 cm^3
• Polarizability: 17.85648 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5Cl2NO2

DETAILS

Sigma Aldrich - ADE000227

Other Notes
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