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CS-W001157 4
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3-Formyl-5-(trifluoromethyl)benzonitrile

  • CAS No. 569370-39-4

  • Cat. No. CS-0161113
  • Purity≥98%
  • MDL No.MFCD22544347

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

3-Formyl-5-(trifluoromethyl)benzonitrile|CS-0161113

Structure of 569370-39-4

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General Information

  • CAS No. 569370-39-4
  • Cat. No. CS-0161113
  • Purity ≥98%
  • MDL No. MFCD22544347
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₄F₃NO
  • Molecular Weight 199.13
  • Synonym(s) None
  • SMILES N#CC1=CC(C(F)(F)F)=CC(C=O)=C1

Description

3-Formyl-5-(trifluoromethyl)benzonitrile features a trifluoromethyl group and a nitrile moiety flanking an aldehyde function, creating a highly electron-deficient aromatic core. This arrangement enables direct integration into heterocyclic synthesis, particularly in the development of bioactive scaffolds requiring strong dipole interactions and enhanced metabolic stability. The molecule exhibits excellent solubility in common organic solvents and maintains stability under standard bench conditions.

Application

3-Formyl-5-(trifluoromethyl)benzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to complex heterocyclic scaffolds. The ortho-formyl and trifluoromethyl groups provide enhanced reactivity and metabolic stability, while the nitrile moiety facilitates downstream transformations such as amidation, reduction, or cyclization. Bench-stable and compatible with standard synthetic protocols, it functions effectively in multi-step sequences requiring functional group tolerance and predictable regiochemistry.

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-P330-P362+P364-P405-P501

Quality Control

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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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