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CS-W001157 4
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3-Ethynylbenzonitrile

  • CAS No. 171290-53-2

  • Cat. No. CS-0181587
  • Purity≥98%
  • MDL No.MFCD08669429

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

3-Ethynylbenzonitrile|CS-0181587

Structure of 171290-53-2

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General Information

  • CAS No. 171290-53-2
  • Cat. No. CS-0181587
  • Purity ≥98%
  • MDL No. MFCD08669429
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₅N
  • Molecular Weight 127.14
  • Synonym(s) Benzonitrile, 3-ethynyl- (9CI)
  • SMILES N#CC1=CC=CC(C#C)=C1

Description

3-Ethynylbenzonitrile features a terminal alkyne group flanked by an electron-deficient nitrile moiety, enabling efficient copper-catalyzed coupling reactions. This robust scaffold integrates readily into complex architectures, offering high functional group tolerance and stability under standard conditions.

Synthesis

  • Route1

    References

    • Kempson, James; Guo, Junqing; Das, Jagabandhu; Moquin, Robert V.; Spergel, Steven H.; Watterson, Scott H.; Langevine, Charles M.; Dyckman, Alaric J.; Pattoli, Mark; Burke, James R.; Yang, XiaoXia; Gillooly, Kathleen M.; McIntyre, Kim W.; Chen, Laishun; Dodd, John H.; McKinnon, Murray; Barrish, Joel C.; Pitts, William J. Bioorganic and Medicinal Chemistry Letters, 2009 , vol. 19, # 10 p. 2646 - 2649
  • Route2
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    • In-stock
      3-Ethynylbenzonitrile|CS-0181587
      171290-53-2

    References

    • Sodji, Quaovi H.; Patil, Vishal; Kornacki, James R.; Mrksich, Milan; Oyelere, Adegboyega K. Journal of Medicinal Chemistry, 2013 , vol. 56, # 24 p. 9969 - 9981
  • Route3
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    • In-stock
      3-Ethynylbenzonitrile|CS-0181587
      171290-53-2

    References

    • US2009/306096 A1, ; Page/Page column 9; 12 ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   23.79
  • LogP   1.53958
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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