2-Chloro-3-methyl-4-nitropyridine 1-oxide - ≥96% , CAS No.60323-95-7

CAS: 60323-95-7 Cat. No.: C1359664 Fórmula: C₆H₅ClN₂O₃ Peso molecular: 188.57 Número CE: 194-911-1 PubChem CID: 2751814

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥96%

Nomes e identificadores

• Sorrisos canónicos: CC1=C(C=C[N+](=C1Cl)[O-])[N+](=O)[O-]
• IUPAC Name: 2-chloro-3-methyl-4-nitro-1-oxidopyridin-1-ium
• InChIKey: HFWNDVWSHMKOQY-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN2O3/c1-4-5(9(11)12)2-3-8(10)6(4)7/h2-3H,1H3
• SMILES isoméricas: CC1=C(C=C[N+](=C1Cl)[O-])[N+](=O)[O-]
• PubChem CID: 2751814
• Peso molecular: 188.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Classe Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Classe: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Methylpyridines 2-halopyridines Pyridinium derivatives Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-halopyridine - Methylpyridine - Aryl chloride - Aryl halide - Pyridine - Pyridinium - Heteroaromatic compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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

Propriedades químicas e físicas

• Peso molecular: 188.570 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 187.999 Da
• Monoisotopic Mass: 187.999 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 184.000
• 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