methyl 2,5-dichloropyridine-3-carboxylate

• ChemBase ID: 34421
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(ncc(c1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
• InChIKey: CNPFXYWTMBTSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dichloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,5-dichloropyridine-3-carboxylate
• Synonyms: Methyl 2,5-dichloronicotinate; Methyl 2,5-dichloropyridine-3-carboxylate; 2,5-Dichloro-3-(methoxycarbonyl)pyridine

Database IDs

• CAS Number: 67754-03-4
• MDL Number: MFCD03844857
• PubChem SID: 160997728
• PubChem CID: 2764318

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: 17.846666 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40 °C; 38-40°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 98%