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CS-W001157 4
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Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

  • CAS No. 101987-86-4

  • Cat. No. CS-0042460
  • Purity≥97%
  • MDL No.MFCD09037898

*For research and further manufacturing use only, not for direct human use.

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate|CS-0042460

Structure of 101987-86-4

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General Information

  • CAS No. 101987-86-4
  • Cat. No. CS-0042460
  • Purity ≥97%
  • MDL No. MFCD09037898
  • Storage RT, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₈ClF₃O₃
  • Molecular Weight None
  • Synonym(s) Intermediate Of Sitafloxacin
  • SMILES O=C(OCC)CC(C1=CC(F)=C(F)C(Cl)=C1F)=O

Description

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate features a trifluorinated aryl core with strategic chlorine and carbonyl functionalities, enabling direct integration into cascade cyclizations. The electron-deficient enone system facilitates nucleophilic attack under mild conditions, while the ethyl ester group supports downstream derivatization. This bench-stable reagent streamlines access to complex fluorinated heterocycles in medicinal chemistry.

Application

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to fluorinated heterocycles and pharmaceutical intermediates. The α,β-unsaturated ester moiety facilitates Michael additions, condensations, and cyclizations under mild conditions. Bench-stable and readily purified by distillation or chromatography, it exhibits excellent functional group tolerance and compatibility with standard coupling protocols, making it ideal for iterative synthesis in medicinal chemistry and process development workflows.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   43.37
  • LogP   2.8932
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   4

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