ethyl 2-chloro-5-nitropyridine-3-carboxylate

• ChemBase ID: 51510
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: [N+](=O)(c1cc(c(nc1)Cl)C(=O)OCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)OCC)c(nc1)Cl
• InChI: InChI=1S/C8H7ClN2O4/c1-2-15-8(12)6-3-5(11(13)14)4-10-7(6)9/h3-4H,2H2,1H3
• InChIKey: OXOWYVJYDSTHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-5-nitropyridine-3-carboxylate
• Synonyms: Ethyl 2-chloro-5-nitropyridine-3-carboxylate; 2-Chloro-3-(ethoxycarbonyl)-5-nitropyridine; Ethyl 2-chloro-5-nitronicotinate 95+%; Ethyl 2-chloro-5-nitronicotinate; 2-CHLORO-5-NITRONICOTINIC ACID ETHYL ESTER

Database IDs

• CAS Number: 179689-21-5; 151322-83-7
• MDL Number: MFCD07368896
• PubChem SID: 162056273
• PubChem CID: 14964924

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: 52.8616 cm^3
• Polarizability: 19.748617 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 35 °C; 34-35°C

Safety Information

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

Product Information

• Purity: >95%; >97%; 98%