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2-Methyl-3-(trifluoromethyl)benzonitrile

  • CAS No. 261952-02-7

  • Cat. No. CS-0153518
  • Purity≥97%
  • MDL No.MFCD01631593

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

2-Methyl-3-(trifluoromethyl)benzonitrile|CS-0153518

Structure of 261952-02-7

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General Information

  • CAS No. 261952-02-7
  • Cat. No. CS-0153518
  • Purity ≥97%
  • MDL No. MFCD01631593
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₆F₃N
  • Molecular Weight 185.15
  • Synonym(s) 2-Cyano-6-(trifluoromethyl)toluene
  • SMILES CC1=C(C=CC=C1C(F)(F)F)C#N

Description

2-Methyl-3-(trifluoromethyl)benzonitrile features a trifluoromethyl group that imparts strong electron-withdrawing character and enhanced metabolic stability. The ortho-methyl substituent provides steric protection to the nitrile functionality, improving handling and shelf life. This compound serves as a valuable building block in medicinal chemistry for constructing bioactive scaffolds with improved lipophilicity and membrane permeability.

Application

2-Methyl-3-(trifluoromethyl)benzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling the construction of biologically active heterocycles via electrophilic substitution and transition-metal-catalyzed coupling reactions. Its trifluoromethyl group enhances metabolic stability and lipophilicity, while the nitrile moiety offers direct functionalization potential. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for scalable synthesis workflows.

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   23.79
  • LogP   2.8855
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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