2-Butenenitrile - ≥98% , CAS No.4786-20-3

CAS: 4786-20-3 Cat. No.: B111228 Peso molecular: 67.09 Beilstein Registry Number: 1719747 Número EC: 225-335-1

GRADE & PURITY ≥98%

Synonyms

CROTONONITRILE | crotono-nitrile | Crotonitrile | 2-Butenenitrile, mixture of cis and trans | EINECS 225-335-1 | E74GS2HL23 | 1-Propenyl cyanide | CHEBI:191223 | trans-Crotononitrile | 2-Butenenitrile | C3132 | crotonitril | trans-but-2-enenitrile | 2-BUT

Storage

Room temperature

Shipped In

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Descripción general

Neurotoxic properties of crotononitrile have been investigated. Mechanism of the Baylis-Hillman reaction of crotononitrile and benzaldehyde in the presence of 1,4-diazabicyclo[2,2,2]octane (catalyst) has been investigated.

Specifications

Sinónimos

CROTONONITRILE | crotono-nitrile | Crotonitrile | 2-Butenenitrile, mixture of cis and trans | EINECS 225-335-1 | E74GS2HL23 | 1-Propenyl cyanide | CHEBI:191223 | trans-Crotononitrile | 2-Butenenitrile | C3132 | crotonitril | trans-but-2-enenitrile | 2-BUT

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

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Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488190863
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190863
• Sonrisas canónicas: CC=CC#N
• IUPAC Name: (E)-but-2-enenitrile
• InChIKey: NKKMVIVFRUYPLQ-NSCUHMNNSA-N
• INCHI: 1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+
• Isómeros SMILES: C/C=C/C#N
• WGK Alemania: 3
• RTECS: GQ6322000
• Número ONU: 1993
• Grupo de embalaje: III
• Peso molecular: 67.09
• Beilstein: 1719747
• Reaxy-Rn: 1098388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098388&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

Objetivos asociados (humanos)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.418-1.42
• Punto de inflamación (°F): 60.8 °F
• Punto de inflamación (°C): 17 °C
• Punto de ebullición (°C): 116°C
• Peso molecular: 67.090 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 67.0422 Da
• Monoisotopic Mass: 67.0422 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 72.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1