1,3,5-Triazin-2(1H)-one, 4,6-dichloro-, sodium salt (1:1) , CAS No.2736-18-7

CAS: 2736-18-7 Cat. No.: T963027 Peso molecular: 187.940 Número EC: 220-357-8

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1(=NC(=NC(=N1)Cl)Cl)[O-].[Na+]
• IUPAC Name: sodium;4,6-dichloro-1,3,5-triazin-2-olate
• InChIKey: SYWDUFAVIVYDMX-UHFFFAOYSA-M
• INCHI: 1S/C3HCl2N3O.Na/c4-1-6-2(5)8-3(9)7-1;/h(H,6,7,8,9);/q;+1/p-1
• Peso molecular: 187.940

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazines
      • Subclass 1,3,5-triazines
        • Level5 Halo-S-triazines
          • Level6 Chloro-s-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Halo-S-triazines
• Direct Parent: Chloro-s-triazines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Organic metal halides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chloro-s-triazine - Aryl chloride - Aryl halide - Heteroaromatic compound - Organic metal halide - Organic alkali metal salt - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic sodium salt - Organic salt - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.
• 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: 187.940 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 186.932 Da
• Monoisotopic Mass: 186.932 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 97.700
• 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: 2

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