methyl 2,3-dichloropyridine-4-carboxylate

• ChemBase ID: 43481
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(c(ncc1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccnc(c1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-3-10-6(9)5(4)8/h2-3H,1H3
• InChIKey: PFAVUXBECIRJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dichloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 2,3-dichloropyridine-4-carboxylate
• Synonyms: Methyl 2,3-dichloroisonicotinate

Database IDs

• CAS Number: 603124-78-3
• MDL Number: MFCD09951946
• PubChem SID: 162048244
• PubChem CID: 45588256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.187317
• LogD (pH = 7.4): 2.187317
• Log P: 2.187317
• Molar Refractivity: 46.5973 cm^3
• Polarizability: 17.876358 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 39 °C; 38-39°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%