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CS-W001157 4
Total: USD 88.00

1-Ethynyl-2-(trifluoromethyl)benzene

  • CAS No. 704-41-6

  • Cat. No. CS-0077594
  • Purity≥97%
  • MDL No.MFCD00467313

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

1-Ethynyl-2-(trifluoromethyl)benzene|CS-0077594

Structure of 704-41-6

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General Information

  • CAS No. 704-41-6
  • Cat. No. CS-0077594
  • Purity ≥97%
  • MDL No. MFCD00467313
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₅F₃
  • Molecular Weight None
  • Synonym(s) None
  • SMILES C#CC1=C(C(F)(F)F)C=CC=C1

Description

1-Ethynyl-2-(trifluoromethyl)benzene features a terminal alkyne group conjugated to an electron-deficient trifluoromethyl-substituted phenyl ring. This combination enhances reactivity in copper-catalyzed coupling processes while maintaining bench-stable handling properties. The molecule integrates readily into complex scaffolds via click chemistry and serves as a key building block for bioactive molecules and functional materials.

Application

1-Ethynyl-2-(trifluoromethyl)benzene serves as a versatile building block in transition-metal-catalyzed coupling reactions, enabling efficient access to conjugated arylalkynes. Its trifluoromethyl group enhances metabolic stability and modulates electronic properties, while the terminal alkyne facilitates Sonogashira, Glaser, and click-type transformations. The compound exhibits excellent bench stability and compatibility with diverse functional groups, making it ideal for constructing complex scaffolds in medicinal chemistry and materials science applications.

Synthesis

  • Route1
    • null|null
      40230-94-2
    • ~29%
    • In-stock
      1-Ethynyl-2-(trifluoromethyl)benzene|CS-0077594
      704-41-6

    References

    • Nguyen, Ngoc-Ha; Apriletti, James W.; Baxter, John D.; Scanlan, Thomas S. Journal of the American Chemical Society, 2005 , vol. 127, # 13 p. 4599 - 4608
  • Route2
    • null|null
      88444-77-3
    • ~85%
    • In-stock
      1-Ethynyl-2-(trifluoromethyl)benzene|CS-0077594
      704-41-6

    References

    • Kodaira, Kazuo; Okuhara, Kunio Bulletin of the Chemical Society of Japan, 1988 , vol. 61, # 5 p. 1625 - 1632
  • Route3
    • null|null
      79756-82-4
    • ~48%
    • In-stock
      1-Ethynyl-2-(trifluoromethyl)benzene|CS-0077594
      704-41-6

    References

    • Mesnard, Danielle; Bernadou, Francoise; Miginiac, Leone Journal of Chemical Research, Miniprint, 1981 , # 9 p. 3216 - 3245

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS02
Signal Word : Warning
UN#: 1993
Class : 3
Packing Group : Ⅲ
Hazard Statements : H226
Precautionary Statements : P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501

Quality Control

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Computational Chemistry Data

  • TPSA   0
  • LogP   2.6867
  • H_Acceptors   0
  • H_Donors   0
  • Rotatable_Bonds   0

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