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

CAS: 4786-20-3 Cat. No.: B111228 Formula: C₄H₅N Peso molecolare: 67.09 Beilstein Registry Number: 1719747 Numero 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

FedEx DG Service

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488190863

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190863

Sorrisi canonici

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+

Isomeri SMILES

C/C=C/C#N

WGK Germania

3

RTECS

GQ6322000

Numero UN

1993

Gruppo di imballaggio

III

Peso molecolare

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
    • Classe Organonitrogen compounds
      • Subclass Organic cyanides

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

Obiettivi associati (umani)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.418-1.42
• Punto di infiammabilità (°F): 60.8 °F
• Punto di infiammabilità (°C): 17 °C
• Punto di ebollizione (°C): 116°C
• Peso molecolare: 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4786-20-3, the molecular formula is C4H5N, and the molecular weight is 67.09 g/mol. InChIKey NKKMVIVFRUYPLQ-NSCUHMNNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.