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CS-W001157 4
Total: USD 88.00

3-Oxo-3-(p-tolyl)propanenitrile

  • CAS No. 7391-28-8

  • Cat. No. CS-0113013
  • Purity≥98%
  • MDL No.MFCD00067895

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

3-Oxo-3-(p-tolyl)propanenitrile|CS-0113013

Structure of 7391-28-8

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General Information

  • CAS No. 7391-28-8
  • Cat. No. CS-0113013
  • Purity ≥98%
  • MDL No. MFCD00067895
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₉NO
  • Molecular Weight 159.18
  • Synonym(s) p-Toluoylacetonitrile
  • SMILES N#CCC(C1=CC=C(C)C=C1)=O

Application

3-Oxo-3-(p-tolyl)propanenitrile serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted heterocycles and functionalized carbonyl derivatives. Its conjugated enone-nitrile system exhibits robust reactivity in Michael additions, cyclizations, and nucleophilic transformations. The p-tolyl group enhances stability and facilitates purification, while the nitrile and ketone functionalities provide orthogonal handles for downstream modifications. This compound functions reliably in standard bench-scale syntheses requiring high functional group tolerance and predictable reactivity.

Synthesis

  • Route1
    • In-stock
      p-Toluic acid, ethyl ester|CS-W020602
      94-08-6
    • null|null
      75-05-8
    • ~82%
    • In-stock
      3-Oxo-3-(p-tolyl)propanenitrile|CS-0113013
      7391-28-8

    References

    • Gao, Yang; Wang, Hui; Xu, Minghua; Lian, Hongzhen; Pan, Yi; Shi, Yaozeng Organic Preparations and Procedures International, 2001 , vol. 33, # 4 p. 351 - 356
  • Route2

    References

    • FOLDRX PHARMACEUTICALS, INC.; WHITEHEAD INSTITUTE FOR BIOMEDICAL RESEARCH Patent: WO2007/126841 A2, 2007 ; Location in patent: Page/Page column 84 ;
  • Route3

    References

    • Park, Ahbyeol; Lee, Sunwoo Organic Letters, 2012 , vol. 14, # 4 p. 1118 - 1121

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 : P233-P260-P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P340-P362-P403-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   40.86
  • LogP   2.0914
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   2

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