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CS-W001157 4
Total: USD 88.00

4-(Trifluoromethoxy)benzenethiol

  • CAS No. 169685-29-4

  • Cat. No. CS-0081153
  • Purity≥95%
  • MDL No.MFCD00052312

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

4-(Trifluoromethoxy)benzenethiol|CS-0081153

Structure of 169685-29-4

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General Information

  • CAS No. 169685-29-4
  • Cat. No. CS-0081153
  • Purity ≥95%
  • MDL No. MFCD00052312
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₅F₃OS
  • Molecular Weight 194.17
  • Synonym(s) Benzenethiol, 4-(trifluoromethoxy)-
  • SMILES FC(F)(F)OC(C=C1)=CC=C1S

Description

4-(Trifluoromethoxy)benzenethiol features a trifluoromethoxy group that imparts enhanced electron-withdrawal and metabolic stability, while the thiol moiety enables robust conjugation chemistry. This combination delivers high reactivity in bioconjugation and materials functionalization under ambient conditions.

Application

4-(Trifluoromethoxy)benzenethiol serves as a valuable building block in medicinal chemistry and materials science, enabling the synthesis of functionalized arylthio derivatives. Its trifluoromethoxy group imparts enhanced metabolic stability and lipophilicity, while the thiol functionality facilitates coupling reactions via gold catalysis or oxidative S–S bond formation. The compound exhibits good bench stability and is compatible with standard purification techniques, making it well-suited for iterative synthetic workflows.

Synthesis

  • Route1
    • In-stock
      4-(Trifluoromethoxy)benzenesulfonyl chloride|CS-0070246
      94108-56-2
    • null|null
      7440-66-6
    • ~47%
    • In-stock
      4-(Trifluoromethoxy)benzenethiol|CS-0081153
      169685-29-4

    References

    • Mitsubishi Chemical Corporation Patent: US5840716 A1, 1998 ;
  • Route2

    References

    • Bioorganic and Medicinal Chemistry Letters, , vol. 21, # 14 p. 4155 - 4159

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2810
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301+H311+H331-H315-H319
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361+P364-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   9.23
  • LogP   2.8739
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   1

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