1,1-Dichloro-2-nitroethene - ≥95% , CAS No.6061-04-7

CAS: 6061-04-7 Cat. No.: D1020436 Peso molecular: 141.940 Número EC: 821-131-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C(=C(Cl)Cl)[N+](=O)[O-]
• IUPAC Name: 1,1-dichloro-2-nitroethene
• InChIKey: CTFMCQGUXONREY-UHFFFAOYSA-N
• INCHI: 1S/C2HCl2NO2/c3-2(4)1-5(6)7/h1H
• Peso molecular: 141.940

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Chloroalkenes Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Organic oxoazanium - Vinyl chloride - Vinyl halide - Chloroalkene - Haloalkene - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organic oxygen compound - Organic cation - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• 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: 141.940 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 140.938 Da
• Monoisotopic Mass: 140.938 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 101.000
• 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