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CS-W001157 4
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4-Nitro-2-(trifluoromethyl)benzonitrile

  • CAS No. 320-47-8

  • Cat. No. CS-W014863
  • Purity≥97%
  • MDL No.MFCD01075729

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

4-Nitro-2-(trifluoromethyl)benzonitrile|CS-W014863

Structure of 320-47-8

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General Information

  • CAS No. 320-47-8
  • Cat. No. CS-W014863
  • Purity ≥97%
  • MDL No. MFCD01075729
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₃F₃N₂O₂
  • Molecular Weight 216.12
  • Synonym(s) 2-Trifluoromethyl-4-Nitrobenzonitrile
  • SMILES FC(F)(F)C1=C(C#N)C=CC([N+]([O-])=O)=C1

Description

4-Nitro-2-(trifluoromethyl)benzonitrile features a trifluoromethyl group and a nitro substituent positioned ortho to the nitrile on a benzene ring, creating a highly electron-deficient aromatic core. This structure enables efficient coupling in cross-coupling reactions and facilitates incorporation into bioactive scaffolds requiring strong electron-withdrawing functionality.

Application

4-Nitro-2-(trifluoromethyl)benzonitrile serves as a versatile building block in medicinal chemistry and materials science, enabling efficient construction of functionalized aromatic scaffolds. Its orthogonal reactivity—combining a nitro group for reduction or displacement, a trifluoromethyl group for enhanced lipophilicity and metabolic stability, and a nitrile for downstream transformations—facilitates rapid diversification. The compound exhibits excellent bench stability and compatibility with standard coupling protocols, simplifying purification and scale-up in synthetic workflows.

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 : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352

Quality Control

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Computational Chemistry Data

  • TPSA   66.93
  • LogP   2.48528
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   1

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