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

CAS: 61310-53-0 Cat. No.: E156406 Summenformel: C₅H₇NO Molekulargewicht: 97.12 Beilstein Registry Number: 3(3)681 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 488195359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195359
• Kanonisches Lächeln: 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+
• Isomere SMILES: CCO/C=C/C#N
• WGK Deutschland: 1
• RTECS: AT6475000
• Molekulargewicht: 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
    • Klasse Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.454
• Flammpunkt (°F): 179.6 °F
• Flammpunkt (°C): 82°C(lit.)
• Siedepunkt (°C): 71°C/8.3mmHg
• Molekulargewicht: 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

Häufig gestellte Fragen

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.