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Ethyl 2-cyano-2-(2,3,4,5,6-pentafluorophenyl)acetate

CAS 2340-87-6Formula C11H6F5NO2MW 279.16PubChem 13902672

Ethyl 2-cyano-2-(2,3,4,5,6-pentafluorophenyl)acetate is a fluorinated organic compound featuring a pentafluorophenyl group, a cyano group, and an ethyl acetate moiety. With a molecular formula of C11H6F5NO2 and a molecular weight of 279.16, it is primarily utilized in research as a versatile building block in organic synthesis, particularly for the introduction of highly fluorinated aromatic systems into target molecules.

Loading RDKit molecule structure...
InChIKey: JOMZCODXKBUPAT-UHFFFAOYSA-NC11H6F5NO2 | MW 279.16

Chemical Identity

Molecular Formula

C11H6F5NO2

Molecular Weight

279.16 g/mol

Exact Mass

279.031869

PubChem CID

13902672

SMILES String

CCOC(=O)C(C#N)c1c(F)c(F)c(F)c(F)c1F

Names & Synonyms

ethyl 2-cyano-2-(perfluorophenyl)acetateC11H6F5NO2Ethyl 2-cyano-2-pentafluorophenylacetateethyl cyano(2,3,4,5,6-pentafluorophenyl)acetate
External Identifiers
MFCD00559321SCHEMBL1322687

Catalog Overview

Ethyl 2-cyano-2-(2,3,4,5,6-pentafluorophenyl)acetate, identified by CAS 2340-87-6, is a synthetic organic chemical characterized by its unique structural features: a highly electron-withdrawing pentafluorophenyl ring, an active methylene group flanked by a cyano group and an ethyl ester. This combination makes it a valuable reagent in various synthetic transformations. Its "druglike_bioactive_like" structural classification suggests potential utility in medicinal chemistry research, where fluorinated compounds are often explored for their altered physicochemical properties and metabolic stability. Researchers may employ this...

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Read more catalog context

Ethyl 2-cyano-2-(2,3,4,5,6-pentafluorophenyl)acetate, identified by CAS 2340-87-6, is a synthetic organic chemical characterized by its unique structural features: a highly electron-withdrawing pentafluorophenyl ring, an active methylene group flanked by a cyano group and an ethyl ester. This combination makes it a valuable reagent in various synthetic transformations. Its "druglike_bioactive_like" structural classification suggests potential utility in medicinal chemistry research, where fluorinated compounds are often explored for their altered physicochemical properties and metabolic stability. Researchers may employ this compound in reactions such as Knoevenagel condensations, alkylations, or other carbon-carbon bond-forming reactions to construct complex molecular architectures.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White crystalline solid

Physical State

Solid

Melting Point

191.0 °C

Boiling Point

292.0 °C

Density

1.5 g/cm³

Water Solubility

2.34 × 10⁻³ mol/L

Flash Point

150.0 °C

Applications / Classifications

Research intermediateCustom synthesis building block

Biological Target Reference

No verified biological target assignment. This compound is listed primarily as a research or synthetic intermediate.

Preliminary Safety-Style Reference

Preliminary

Preliminary safety-style information for reference only. Not a supplier SDS.

Handling and Storage
  • For research use only. Handle Ethyl 2-cyano-2-(2,3,4,5,6-pentafluorophenyl)acetate in a well-ventilated fume hood. Wear appropriate personal protective equipment, including safety goggles, gloves, and a lab coat. Avoid inhalation, ingestion, and skin contact. Refer to the Safety Data Sheet (SDS) for detailed hazard information and safe handling procedures. Store in a cool, dry place, away from incompatible materials.

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