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CS-W001157 4
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4-(Prop-2-yn-1-yl)benzonitrile

  • CAS No. 1260663-61-3

  • Cat. No. CS-0527344
  • Molecule weight141.17
  • Purity≥97%
  • MDL No.None

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

4-(Prop-2-yn-1-yl)benzonitrile|CS-0527344

Structure of 1260663-61-3

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General Information

  • CAS No. 1260663-61-3
  • Cat. No. CS-0527344
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₇N
  • Molecular Weight 141.17
  • Synonym(s) 4-(prop-2-ynyl)benzonitrile
  • SMILES N#CC1=CC=C(CC#C)C=C1

Description

4-(Prop-2-yn-1-yl)benzonitrile features a terminal alkyne group appended to a para-cyanophenyl scaffold, enabling efficient copper-catalyzed azide-alkyne cycloaddition (CuAAC). This orthogonal functionality integrates seamlessly into bioconjugation workflows and modular synthesis. The molecule exhibits excellent stability under standard conditions and facilitates rapid, selective coupling in complex reaction environments.

Application

4-(Prop-2-yn-1-yl)benzonitrile serves as a versatile synthetic building block for palladium-catalyzed coupling reactions, enabling efficient access to substituted biaryls and functionalized heterocycles. The terminal alkyne moiety facilitates reliable Sonogashira coupling, while the nitrile group provides orthogonal reactivity for further derivatization. Bench-stable and easily purified, it functions effectively in standard cross-coupling 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 : H302-H312-H332
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362-P501

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   1.73398
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   1

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