methyl 2,3,5-trichloropyridine-4-carboxylate

• ChemBase ID: 50978
• Molecular Formular: C7H4Cl3NO2
• Molecular Mass: 240.47116
• Monoisotopic Mass: 238.93076141
• SMILES: c1(c(c(ncc1Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)cnc(c1Cl)Cl
• InChI: InChI=1S/C7H4Cl3NO2/c1-13-7(12)4-3(8)2-11-6(10)5(4)9/h2H,1H3
• InChIKey: CRSDEIIJMVDXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,5-trichloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 2,3,5-trichloropyridine-4-carboxylate
• Synonyms: Methyl 2,3,5-trichloropyridine-4-carboxylate; 4-(Methoxycarbonyl)-2,3,5-trichloropyridine; Methyl 2,3,5-trichloroisonicotinate

Database IDs

• MDL Number: MFCD14584804
• PubChem SID: 162055741
• PubChem CID: 50853164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7913616
• LogD (pH = 7.4): 2.7913616
• Log P: 2.7913616
• Molar Refractivity: 51.4021 cm^3
• Polarizability: 19.884321 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%