methyl 5,6-dichloropyridine-3-carboxylate

• ChemBase ID: 41186
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(C(=O)OC)cc(c(nc1)Cl)Cl
• Canonical SMILES: COC(=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3
• InChIKey: HWZINXYBRIQTEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6-dichloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5,6-dichloropyridine-3-carboxylate
• Synonyms: Methyl 5,6-dichloropyridine-3-carboxylate; 2,3-Dichloro-5-(methoxycarbonyl)pyridine; Methyl 5,6-dichloronicotinate

Database IDs

• CAS Number: 56055-54-0
• MDL Number: MFCD00125367
• PubChem SID: 162045949
• PubChem CID: 2782166

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: 17.862654 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C; 68-70°C

Safety Information

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

Product Information

• Purity: >95%