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CS-W001157 4
Total: USD 88.00

4-(tert-Butyl)benzonitrile

  • CAS No. 4210-32-6

  • Cat. No. CS-W022031
  • Purity≥97%
  • MDL No.MFCD00075840

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

4-(tert-Butyl)benzonitrile|CS-W022031

Structure of 4210-32-6

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General Information

  • CAS No. 4210-32-6
  • Cat. No. CS-W022031
  • Purity ≥97%
  • MDL No. MFCD00075840
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₁₃N
  • Molecular Weight 159.23
  • Synonym(s) NCR DX1&1&1 [WLN]
  • SMILES N#CC1=CC=C(C(C)(C)C)C=C1

Description

4-(tert-Butyl)benzonitrile features a sterically hindered tert-butyl group para to a nitrile-bearing aromatic ring, delivering enhanced solubility and stability. This combination enables efficient integration into pharmaceutical intermediates and functional materials where electron-withdrawing nitrile functionality is required without compromising bulk tolerance or process robustness under standard conditions.

Application

4-(tert-Butyl)benzonitrile serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized aryl nitriles and heterocyclic scaffolds. Its tert-butyl group provides steric bulk and enhanced bench stability, while the nitrile moiety offers reliable reactivity in nucleophilic additions, reductions, and cyclizations. The compound exhibits excellent functional group tolerance and facilitates straightforward purification, making it well-suited for medicinal chemistry lead optimization and process-scale synthesis.

Synthesis

  • Route1

    References

    • Catalysis Letters, , vol. 141, # 8 p. 1079 - 1085
  • Route2

    References

    • Tetrahedron, , vol. 67, # 41 p. 7956 - 7962
  • Route3

    References

    • Organic Letters, , vol. 8, # 6 p. 1189 - 1191

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   2.85578
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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