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3-Nitro-5-(trifluoromethyl)benzonitrile

  • CAS No. 20566-80-7

  • Cat. No. CS-0157686
  • Purity≥97%
  • MDL No.MFCD03412207

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

3-Nitro-5-(trifluoromethyl)benzonitrile|CS-0157686

Structure of 20566-80-7

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General Information

  • CAS No. 20566-80-7
  • Cat. No. CS-0157686
  • Purity ≥97%
  • MDL No. MFCD03412207
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₃F₃N₂O₂
  • Molecular Weight 216.12
  • Synonym(s) 3-Cyano-5-nitrobenzotrifluoride
  • SMILES C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C#N

Description

3-Nitro-5-(trifluoromethyl)benzonitrile features a trifluoromethyl group and a nitro substituent positioned meta to each other on a benzonitrile scaffold. This electron-deficient aromatic core enables efficient coupling in cross-coupling reactions and serves as a robust building block for pharmaceutical intermediates and functional materials.

Application

3-Nitro-5-(trifluoromethyl)benzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient construction of substituted heterocycles via electrophilic aromatic substitution and transition-metal-catalyzed coupling reactions. The nitro and trifluoromethyl groups provide strong electron-withdrawing character, enhancing reactivity in nucleophilic aromatic substitution processes. Its bench-stable nature and compatibility with diverse functional groups facilitate straightforward purification and integration into multi-step syntheses.

Safety Information

Download SDS
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   66.93
  • LogP   2.48528
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   1

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