ethyl 2,6-dichloropyridine-3-carboxylate

• ChemBase ID: 113003
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: c1(c(nc(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-3-4-6(9)11-7(5)10/h3-4H,2H2,1H3
• InChIKey: KKYBVLDQTWQETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-dichloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,6-dichloropyridine-3-carboxylate
• Synonyms: ethyl 2,6-dichloropyridine-3-carboxylate; Ethyl 2,6-dichloronicotinate

Database IDs

• CAS Number: 58584-86-4
• PubChem SID: 162098404
• PubChem CID: 12263987

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: 19.713612 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 51 °C

Product Information

• Purity: >95%; 97%