Isopropilidenemalononitrilo - ≥98%(GC) , CAS No.13166-10-4

CAS: 13166-10-4 Cat. No.: I157653 Peso molecular: 106.13 Número EC: 678-556-4

GRADE & PURITY ≥98%(GC)

Synonyms

D91169 | EN300-101179 | Propanedinitrile, (1-methylethylidene)- | STL301078 | 2-(1-Methylethylidene)malononitrile # | InChI=1/C6H6N2/c1-5(2)6(3-7)4-8/h1-2H | 1,1-dimethyl-2,2-dicyanoethene | 2-propan-2-ylidenepropanedinitrile | DTXSID80336394 | FT-0627488

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Specifications

Sinónimos

D91169 | EN300-101179 | Propanedinitrile, (1-methylethylidene)- | STL301078 | 2-(1-Methylethylidene)malononitrile # | InChI=1/C6H6N2/c1-5(2)6(3-7)4-8/h1-2H | 1, 1-dimethyl-2, 2-dicyanoethene | 2-propan-2-ylidenepropanedinitrile | DTXSID80336394 | FT-0627488

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504759160
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759160
• Sonrisas canónicas: CC(=C(C#N)C#N)C
• IUPAC Name: 2-propan-2-ylidenepropanedinitrile
• InChIKey: NVBHWAQBDJEGEO-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2/c1-5(2)6(3-7)4-8/h1-2H3
• Isómeros SMILES: CC(=C(C#N)C#N)C
• Peso molecular: 106.13
• Reaxy-Rn: 385678
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385678&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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

• Solubilidad: Soluble in Methanol
• Sensibilidad: Air Sensitive,Heat Sensitive
• Índice de refracción: 1.47
• Punto de inflamación (°F): 101°C(lit.)
• Punto de inflamación (°C): 101°C(lit.)
• Punto de ebullición (°C): 112°C/25mmHg(lit.)
• Peso molecular: 106.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 106.053 Da
• Monoisotopic Mass: 106.053 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 183.000
• 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