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CS-W001157 4
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4-Formyl-3-(trifluoromethyl)benzonitrile

  • CAS No. 211796-64-4

  • Cat. No. CS-0449867
  • Purity≥98%
  • MDL No.None

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

4-Formyl-3-(trifluoromethyl)benzonitrile|CS-0449867

Structure of 211796-64-4

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General Information

  • CAS No. 211796-64-4
  • Cat. No. CS-0449867
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₄F₃NO
  • Molecular Weight 199.13
  • Synonym(s) 4-Cyano-2-(trifluoromethyl)benzaldehyde
  • SMILES C1=CC(=C(C=C1C#N)C(F)(F)F)C=O

Description

4-Formyl-3-(trifluoromethyl)benzonitrile features a trifluoromethyl group and a formyl moiety positioned ortho to a nitrile on a benzene ring, enabling integration into complex heterocycles. This electron-deficient aryl scaffold supports efficient coupling reactions and serves as a key building block in medicinal chemistry and materials science.

Application

4-Formyl-3-(trifluoromethyl)benzonitrile serves as a versatile building block in medicinal chemistry and materials science, enabling efficient construction of heterocyclic scaffolds via cyclization reactions. The ortho-relationship between the formyl and nitrile groups facilitates regioselective transformations, while the trifluoromethyl moiety enhances metabolic stability and lipophilicity. Bench-stable and compatible with standard synthetic protocols, it functions effectively in coupling, condensation, and transition-metal-catalyzed processes.

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-H312-H315-H319-H332-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   40.86
  • LogP   2.38958
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   1

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