methyl 3,6-dichloropyridine-2-carboxylate

• ChemBase ID: 85207
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: n1c(ccc(c1C(=O)OC)Cl)Cl
• Canonical SMILES: COC(=O)c1nc(Cl)ccc1Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3H,1H3
• InChIKey: HQTUEAOWLVWJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-dichloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 3,6-dichloropyridine-2-carboxylate
• Synonyms: methyl 3,6-dichloropicolinate; Methyl 3,6-dichloropicolinate; Methyl 3,6-dichloropyridine-2-carboxylate

Database IDs

• CAS Number: 1532-24-7
• MDL Number: MFCD00186642
• PubChem SID: 162072323
• PubChem CID: 526485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3731673
• LogD (pH = 7.4): 2.3731673
• Log P: 2.3731673
• Molar Refractivity: 46.2253 cm^3
• Polarizability: 17.851019 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.393

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%