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CS-W001157 4
Total: USD 88.00

4-Cyanobenzoic acid methyl ester

  • CAS No. 1129-35-7

  • Cat. No. CS-W019823
  • Purity≥96%
  • MDL No.MFCD00001823

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

4-Cyanobenzoic acid methyl ester|CS-W019823

Structure of 1129-35-7

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General Information

  • CAS No. 1129-35-7
  • Cat. No. CS-W019823
  • Purity ≥96%
  • MDL No. MFCD00001823
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇NO₂
  • Molecular Weight 161.16
  • Synonym(s) Methyl 4-cyanobenzoate
  • SMILES N#CC1=CC=C(C(OC)=O)C=C1

Description

4-Cyanobenzoic acid methyl ester features a para-cyano group flanking a methyl ester, delivering enhanced electron-withdrawal and synthetic versatility. This bench-stable derivative enables direct incorporation into conjugated systems, serving as a key intermediate in pharmaceuticals and functional materials synthesis under standard conditions.

Application

4-Cyanobenzoic acid methyl ester serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized aromatic systems. Its dual functionality—cyano and ester groups—supports diverse transformations, including hydrolysis, nucleophilic addition, and coupling reactions. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for use in medicinal chemistry campaigns and heterocycle synthesis.

Synthesis

  • Route1
    • Methyl 4-((hydroxyimino)methyl)benzoate|CS-0370845
      53148-13-3
    • ~95%
    • In-stock
      4-Cyanobenzoic acid methyl ester|CS-W019823
      1129-35-7

    References

    • Tetrahedron Letters, , vol. 55, # 3 p. 639 - 641
  • Route2
    • Methyl4-[(E)-hydroxyiminomethyl]benzoate|CS-0309864
      168699-41-0
    • ~98%
    • In-stock
      4-Cyanobenzoic acid methyl ester|CS-W019823
      1129-35-7

    References

    • Tetrahedron Letters, , vol. 52, # 10 p. 1074 - 1077
  • Route3
    • null|null
      75-91-2
    • In-stock
      4-Cyanobenzaldehyde|CS-W001948
      105-07-7
    • ~73%
    • In-stock
      4-Cyanobenzoic acid methyl ester|CS-W019823
      1129-35-7

    References

    • Journal of Organic Chemistry, , vol. 78, # 19 p. 9898 - 9905

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 3439
Class : 6.1
Packing Group : Ⅲ
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

Quality Control

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Computational Chemistry Data

  • TPSA   50.09
  • LogP   1.34488
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   1

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