methyl 2,4-dichloropyridine-3-carboxylate

• ChemBase ID: 43783
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(C(=O)OC)c(nccc1Cl)Cl
• Canonical SMILES: COC(=O)c1c(Cl)ccnc1Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)5-4(8)2-3-10-6(5)9/h2-3H,1H3
• InChIKey: IBZIEMCFERTPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dichloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2,4-dichloropyridine-3-carboxylate
• Synonyms: Methyl 2,4-dichloropyridine-3-carboxylate; 2,4-Dichloro-3-(methoxycarbonyl)pyridine; Methyl 2,4-dichloronicotinate; 3-Pyridinecarboxylic acid, 2,4-dichloro-, Methyl ester

Database IDs

• CAS Number: 442903-28-8
• MDL Number: MFCD11100222
• PubChem SID: 162048546
• PubChem CID: 27282740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1873167
• LogD (pH = 7.4): 2.187317
• Log P: 2.187317
• Molar Refractivity: 46.5973 cm^3
• Polarizability: 17.858198 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%