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5-Bromo-2-(trifluoromethoxy)benzonitrile

  • CAS No. 1210906-15-2

  • Cat. No. CS-0041307
  • Purity≥97%
  • MDL No.MFCD13185875

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

5-Bromo-2-(trifluoromethoxy)benzonitrile|CS-0041307

Structure of 1210906-15-2

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General Information

  • CAS No. 1210906-15-2
  • Cat. No. CS-0041307
  • Purity ≥97%
  • MDL No. MFCD13185875
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₃BrF₃NO
  • Molecular Weight 266.01
  • Synonym(s) benzonitrile, 5-bromo-2-(trifluoromethoxy)-
  • SMILES FC(F)(F)OC1=C(C=C(Br)C=C1)C#N

Description

5-Bromo-2-(trifluoromethoxy)benzonitrile features a trifluoromethoxy group flanked by bromo and cyano substituents, delivering enhanced electron-withdrawing character and stability. This aryl halide integrates readily into cross-coupling reactions, enabling efficient construction of complex heterocycles and functionalized biaryls under standard conditions.

Application

5-Bromo-2-(trifluoromethoxy)benzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling palladium-catalyzed cross-coupling reactions due to its stable bromo and nitrile functionalities. The trifluoromethoxy group imparts enhanced metabolic stability and lipophilicity, while the molecule exhibits excellent bench stability and compatibility with standard reaction conditions. Its ortho-substituted aryl halide motif facilitates selective functionalization in multi-step syntheses.

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   33.02
  • LogP   3.21938
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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