ethyl 2-chloro-5-nitropyridine-4-carboxylate

• ChemBase ID: 65970
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: c1(c(C(=O)OCC)cc(nc1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1C(=O)OCC)Cl
• InChI: InChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-3-7(9)10-4-6(5)11(13)14/h3-4H,2H2,1H3
• InChIKey: VXTKSUGJWMHWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-nitropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-5-nitropyridine-4-carboxylate
• Synonyms: Ethyl 2-chloro-5-nitropyridine-4-carboxylate

Database IDs

• MDL Number: MFCD22126101
• PubChem SID: 162031709
• PubChem CID: 66545108

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8800644
• LogD (pH = 7.4): 1.8800644
• Log P: 1.8800644
• Molar Refractivity: 53.8658 cm^3
• Polarizability: 19.735313 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 41 °C; 40-41°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%