ethyl 4,6-dichloro-5-nitropyridine-3-carboxylate

• ChemBase ID: 45055
• Molecular Formular: C8H6Cl2N2O4
• Molecular Mass: 265.05024
• Monoisotopic Mass: 263.97046204
• SMILES: c1(c(ncc(c1Cl)C(=O)OCC)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)c(cnc1Cl)C(=O)OCC
• InChI: InChI=1S/C8H6Cl2N2O4/c1-2-16-8(13)4-3-11-7(10)6(5(4)9)12(14)15/h3H,2H2,1H3
• InChIKey: VMNMZVKEDHEOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloro-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloro-5-nitropyridine-3-carboxylate
• Synonyms: Ethyl 4,6-dichloro-5-nitronicotinate; Ethyl 4,6-dichloro-5-nitropyridine-3-carboxylate; 2,4-Dichloro-5-(ethoxycarbonyl)-3-nitropyridine

Database IDs

• CAS Number: 154012-15-4
• MDL Number: MFCD09842620
• PubChem SID: 162049818
• PubChem CID: 21781755

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.484109
• LogD (pH = 7.4): 2.484109
• Log P: 2.484109
• Molar Refractivity: 57.6664 cm^3
• Polarizability: 21.800251 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38 °C; 36-38°C; 36-38.5°C

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%