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CS-W001157 4
Total: USD 88.00

2-(4-Cyanophenyl)acetic acid

  • CAS No. 5462-71-5

  • Cat. No. CS-W004704
  • Molecule weight161.16
  • Purity≥97%
  • MDL No.MFCD06798066

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

2-(4-Cyanophenyl)acetic acid|CS-W004704

Structure of 5462-71-5

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General Information

  • CAS No. 5462-71-5
  • Cat. No. CS-W004704
  • Purity ≥97%
  • MDL No. MFCD06798066
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇NO₂
  • Molecular Weight 161.16
  • Synonym(s) None
  • SMILES N#CC1=CC=C(C=C1)CC(=O)O

Application

2-(4-Cyanophenyl)acetic acid serves as a versatile building block in medicinal chemistry, enabling the construction of pharmaceutically relevant heterocycles and aromatic scaffolds. Its dual functionality—cyanide and carboxylic acid—supports diverse transformations including amide coupling, cyclization, and metal-catalyzed cross-couplings. The compound exhibits good bench stability and facilitates straightforward purification, making it well-suited for iterative synthesis workflows in API development.

Synthesis

  • Route1

    References

    • ZHANG, Biliang; CUI, Zhiyong Patent: WO2004/41752 A2, 2004 ; Location in patent: Page 26 ;
  • Route2

    References

    • WO2004/54584 A1, ; Page/Page column 24 ; WO 2004/054584 A1
  • Route3
    • null|null
      557-21-1
    • In-stock
      4-Bromobenzeneacetic acid|CS-D0933
      1878-68-8
    • ~42%
    • In-stock
      2-(4-Cyanophenyl)acetic acid|CS-W004704
      5462-71-5

    References

    • Alantos Pharmaceuticals Holding, Inc. Patent: US2008/21024 A1, 2008 ; Location in patent: Page/Page column 79 ; US 20080021024 A1

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
Precautionary Statements : P264-P270-P280-P302+P352-P330-P362+P364-P501

Quality Control

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Computational Chemistry Data

  • TPSA   61.09
  • LogP   1.18538
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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