2-(Dimethoxymethylidene)propanedinitrile , CAS No.64672-72-6

CAS: 64672-72-6 Cat. No.: D1046389 Fórmula: C₆H₆N₂O₂ Peso molecular: 138.13 Número EC: 852-039-5 PubChem CID: 11007970

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=C(C#N)C#N)OC
• IUPAC Name: 2-(dimethoxymethylidene)propanedinitrile
• InChIKey: XIHOVMBYUMTLNJ-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O2/c1-9-6(10-2)5(3-7)4-8/h1-2H3
• Isómeros SMILES: COC(=C(C#N)C#N)OC
• PubChem CID: 11007970
• Peso molecular: 138.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ketene acetals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ketene acetals
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketene acetals
• Alternative Parents: Nitriles Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketene acetal or derivatives - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero 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: 138.120 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 138.043 Da
• Monoisotopic Mass: 138.043 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 213.000
• 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