(E)-Ethyl 3-iodoacrylate - ≥98% , CAS No.31930-37-7

CAS: 31930-37-7 Cat. No.: E183646 Peso molecular: 226

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C=CI
• IUPAC Name: ethyl (E)-3-iodoprop-2-enoate
• InChIKey: AELYFQSZXFFNGP-ONEGZZNKSA-N
• INCHI: 1S/C5H7IO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3/b4-3+
• Isómeros SMILES: CCOC(=O)/C=C/I
• Peso molecular: 226
• Reaxy-Rn: 5904672
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5904672&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Acrylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Acrylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acrylic acids and derivatives
• Alternative Parents: Vinylogous halides Enoate esters Vinyl iodides Monocarboxylic acids and derivatives Iodoalkenes Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acrylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Vinyl halide - Vinyl iodide - Iodoalkene - Haloalkene - Carbonyl group - Organooxygen compound - Organoiodide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
• External Descriptors: Halogenated fatty acids

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: 226.010 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 225.949 Da
• Monoisotopic Mass: 225.949 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.600
• 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