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

CAS: 64672-72-6 Cat. No.: D1046389 Formula: C₆H₆N₂O₂ Peso molecolare: 138.13 Numero EC: 852-039-5 PubChem CID: 11007970

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: COC(=C(C#N)C#N)OC
• PubChem CID: 11007970
• Peso molecolare: 138.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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