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CS-W001157 4
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2,4,6-Trifluorobenzonitrile

  • CAS No. 96606-37-0

  • Cat. No. CS-W017738
  • Purity≥98%
  • MDL No.MFCD00042399

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

2,4,6-Trifluorobenzonitrile|CS-W017738

Structure of 96606-37-0

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General Information

  • CAS No. 96606-37-0
  • Cat. No. CS-W017738
  • Purity ≥98%
  • MDL No. MFCD00042399
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₂F₃N
  • Molecular Weight 157.10
  • Synonym(s) None
  • SMILES N#CC1=C(F)C=C(F)C=C1F

Description

2,4,6-Trifluorobenzonitrile features a trifluorinated aromatic ring paired with a nitrile group, delivering high electron deficiency and enhanced metabolic stability. This combination enables efficient incorporation into pharmaceutical intermediates and agrochemical scaffolds under standard conditions.

Application

2,4,6-Trifluorobenzonitrile serves as a versatile building block in medicinal chemistry and materials science, enabling efficient functionalization at the aromatic ring due to its strong electron-withdrawing trifluoromethyl group. The nitrile functionality offers high stability and compatibility with diverse transformations, including nucleophilic substitution and metal-catalyzed couplings. Its bench-stable nature and predictable reactivity facilitate straightforward purification and integration into complex synthetic sequences.

Synthesis

  • Route1
    • 2,4,6-Trifluorobenzamide|CS-0188443
      82019-50-9
    • ~54%
    • In-stock
      2,4,6-Trifluorobenzonitrile|CS-W017738
      96606-37-0

    References

    • Efremova, N. V.; Starichenko, V. F.; Shteingarts, V. D. Journal of Organic Chemistry USSR (English Translation), 1988 , vol. 24, p. 47 - 56 Zhurnal Organicheskoi Khimii, 1988 , vol. 24, # 1 p. 57 - 68

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

Quality Control

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   1.97558
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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