3-Ethoxyacrylonitrile (cis- and trans- mixture) - ≥98%(GC) , CAS No.61310-53-0

CAS: 61310-53-0 Cat. No.: E156406 Fórmula: C₅H₇NO Peso molecular: 97.12 Beilstein Registry Number: 3(3)681 Número CE: 262-706-7

GRADE & PURITY ≥98%(GC)

Synonyms

Diethylamine,2'-dimethoxy- | H10695 | 2-Propenenitrile, 3-ethoxy- | AI3-28940 | SWAWYMIKGOHZMR-UHFFFAOYSA-N | EINECS 261-181-1 | InChI=1/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3/b5-3 | beta-Ethoxyacrylonitrile | A934026 | NSC 322921 | EN300-20227 | USAF KF-27

Storage

Room temperature

Shipped In

Normal

Visão geral

Product Introduction

Heck reaction of 3-ethoxyacrylonitrile with aryl bromides catalyzed by a tetraphosphine/palladium complex has been reported.

Application

3-Ethoxyacrylonitrile has been used in the preparation of (Z)-β-aminoacrylonitrile.

Specifications

Sinónimos

Diethylamine,2'-dimethoxy- | H10695 | 2-Propenenitrile, 3-ethoxy- | AI3-28940 | SWAWYMIKGOHZMR-UHFFFAOYSA-N | EINECS 261-181-1 | InChI=1/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3/b5-3 | beta-Ethoxyacrylonitrile | A934026 | NSC 322921 | EN300-20227 | USAF KF-27

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

488195359

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195359

Sorrisos canónicos

CCOC=CC#N

IUPAC Name

(E)-3-ethoxyprop-2-enenitrile

InChIKey

HUPVIAINOSTNBJ-HWKANZROSA-N

INCHI

1S/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3/b5-3+

SMILES isoméricas

CCO/C=C/C#N

WGK Alemanha

1

RTECS

AT6475000

Peso molecular

97.12

Beilstein

3(3)681

Reaxy-Rn

1743219

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743219&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 Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: 1.454
• Ponto de inflamação (°F): 179.6 °F
• Ponto de inflamação (°C): 82°C(lit.)
• Ponto de ebulição (°C): 71°C/8.3mmHg
• Peso molecular: 97.120 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 97.0528 Da
• Monoisotopic Mass: 97.0528 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 97.900
• 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

Perguntas frequentes

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

The CAS Number is 61310-53-0, the molecular formula is C5H7NO, and the molecular weight is 97.12 g/mol. InChIKey HUPVIAINOSTNBJ-HWKANZROSA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.