ethyl 4,6-dichloropyridine-3-carboxylate

• ChemBase ID: 42794
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: c1(c(cc(nc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2H2,1H3
• InChIKey: AAUBVINEXCCXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloropyridine-3-carboxylate
• Synonyms: Ethyl 4,6-dichloronicotinate; Ethyl 4,6-dichloropyridine-3-carboxylate; 2,4-Dichloro-5-(ethoxycarbonyl)pyridine

Database IDs

• CAS Number: 40296-46-6
• MDL Number: MFCD00234408
• PubChem SID: 162047557
• PubChem CID: 600045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5441248
• LogD (pH = 7.4): 2.5441248
• Log P: 2.5441248
• Molar Refractivity: 51.3459 cm^3
• Polarizability: 19.659164 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34 °C; 32-34°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 97%; 98%