3-(Prop-2-en-1-ylamino)propanenitrile - ≥95% , CAS No.34508-81-1

CAS: 34508-81-1 Cat. No.: P1062402 Peso molecular: 110.16 PubChem CID: 237360

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=CCNCCC#N
• IUPAC Name: 3-(prop-2-enylamino)propanenitrile
• InChIKey: QACOAACFEMBVFZ-UHFFFAOYSA-N
• INCHI: 1S/C6H10N2/c1-2-5-8-6-3-4-7/h2,8H,1,3,5-6H2
• Isómeros SMILES: C=CCNCCC#N
• PubChem CID: 237360
• Peso molecular: 110.16

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: Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary amine - Nitrile - Carbonitrile - Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Amine - 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

• Peso molecular: 110.160 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 110.084 Da
• Monoisotopic Mass: 110.084 Da
• Topological Polar Surface Area: 35.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.300
• 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