ethyl 2,4-dichloropyridine-3-carboxylate

• ChemBase ID: 44037
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: c1(C(=O)OCC)c(nccc1Cl)Cl
• Canonical SMILES: CCOC(=O)c1c(Cl)ccnc1Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)6-5(9)3-4-11-7(6)10/h3-4H,2H2,1H3
• InChIKey: KMFWUAUMIFXMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dichloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dichloropyridine-3-carboxylate
• Synonyms: Ethyl 2,4-dichloronicotinate

Database IDs

• CAS Number: 62022-04-2
• MDL Number: MFCD12407388
• PubChem SID: 162048800
• PubChem CID: 12315786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5441246
• LogD (pH = 7.4): 2.5441248
• Log P: 2.5441248
• Molar Refractivity: 51.3459 cm^3
• Polarizability: 19.672762 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%