Ethyl 4-chloro-5-nitropicolinate - ≥97% , CAS No.1196152-94-9

CAS: 1196152-94-9 Cat. No.: E964761 Fórmula: C₈H₇ClN₂O₄ Peso molecular: 230.6 PubChem CID: 72212549

CALIDAD & PUREZA ≥97%

Storage

Room temperature

Especificaciones

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

CCOC(=O)C1=NC=C(C(=C1)Cl)[N+](=O)[O-]

IUPAC Name

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

InChIKey

JGXIYZGUFNXWJE-UHFFFAOYSA-N

INCHI

1S/C8H7ClN2O4/c1-2-15-8(12)6-3-5(9)7(4-10-6)11(13)14/h3-4H,2H2,1H3

Isómeros SMILES

CCOC(=O)C1=NC=C(C(=C1)Cl)[N+](=O)[O-]

PubChem CID

72212549

Peso molecular

230.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Nitroaromatic compounds Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Nitroaromatic compound - Aryl chloride - Aryl halide - Heteroaromatic compound - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organic zwitterion - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 230.600 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 230.009 Da
• Monoisotopic Mass: 230.009 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1