ethyl (2E)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoate - ≥95% , CAS No.149550-20-9

CAS: 149550-20-9 Cat. No.: E1032132 Peso molecular: 269.23 PubChem CID: 726819

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(=CC1=CC(=CC=C1)C(F)(F)F)C#N
• IUPAC Name: ethyl (E)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• InChIKey: VDMBMCYYOMBQEP-UXBLZVDNSA-N
• INCHI: 1S/C13H10F3NO2/c1-2-19-12(18)10(8-17)6-9-4-3-5-11(7-9)13(14,15)16/h3-7H,2H2,1H3/b10-6+
• Isómeros SMILES: CCOC(=O)/C(=C/C1=CC(=CC=C1)C(F)(F)F)/C#N
• PubChem CID: 726819
• Peso molecular: 269.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Trifluoromethylbenzenes Fatty acid esters Enoate esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Trifluoromethylbenzene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Alkyl fluoride - Organic oxide - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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

Propiedades químicas y físicas

• Peso molecular: 269.220 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 269.066 Da
• Monoisotopic Mass: 269.066 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 406.000
• 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