ethyl 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 54056
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: C(=O)(c1cc(nc(c1)Cl)Cl)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-3-6(9)11-7(10)4-5/h3-4H,2H2,1H3
• InChIKey: PVPBMYSZXFNZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2,6-dichloropyridine-4-carboxylate
• Synonyms: 2,6-Dichloro-isonicotinic acid ethyl ester

Database IDs

• CAS Number: 1604-14-4
• MDL Number: MFCD00235122
• PubChem SID: 162058819
• PubChem CID: 94823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.764302
• LogD (pH = 7.4): 2.764302
• Log P: 2.764302
• Molar Refractivity: 52.4072 cm^3
• Polarizability: 19.69481 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%