Ethyl 2-cyano-2-(2-nitro-4-(trifluoromethyl)phenyl)acetate - ≥95% , CAS No.13544-04-2

CAS: 13544-04-2 Cat. No.: E1050234 Peso molecular: 302.21 PubChem CID: 2774348

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(C#N)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• InChIKey: XZCXOZHXSNSXCU-UHFFFAOYSA-N
• INCHI: 1S/C12H9F3N2O4/c1-2-21-11(18)9(6-16)8-4-3-7(12(13,14)15)5-10(8)17(19)20/h3-5,9H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C(C#N)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• PubChem CID: 2774348
• Peso molecular: 302.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Trifluoromethylbenzenes Monocyclic monoterpenoids Nitrobenzenes Nitroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Trifluoromethylbenzene - Monocyclic monoterpenoid - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Alkyl fluoride - Organofluoride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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: 302.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 302.051 Da
• Monoisotopic Mass: 302.051 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1