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CS-W001157 4
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3-(1-Oxoethyl)benzoic acid

  • CAS No. 586-42-5

  • Cat. No. CS-W018492
  • Purity≥96%
  • MDL No.MFCD00045847

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

3-(1-Oxoethyl)benzoic acid|CS-W018492

Structure of 586-42-5

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General Information

  • CAS No. 586-42-5
  • Cat. No. CS-W018492
  • Purity ≥96%
  • MDL No. MFCD00045847
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₈O₃
  • Molecular Weight 164.16
  • Synonym(s) 3-Acetylbenzoic acid
  • SMILES O=C(O)C1=CC=CC(C(C)=O)=C1

Description

3-Acetylbenzoic acid has been used in preparation of 3-(2-hydroxyethyl)benzyl alcohol and methyl 3-acetylbenzoate.

Application

3-(1-Oxoethyl)benzoic acid serves as a versatile building block for the synthesis of substituted benzoic acid derivatives and heterocyclic scaffolds. Its ortho-acyl functionality enables efficient cyclization reactions, while the carboxylic acid group facilitates direct coupling or derivatization. The compound exhibits good bench stability and is compatible with standard functional group transformations, making it suitable for iterative synthesis in medicinal chemistry and process development workflows.

Synthesis

  • Route1

    References

    • ASTRA ZENECA AB; NPS PHARMACEUTICALS, INC. Patent: WO2004/14881 A2, 2004 ; Location in patent: Page 138 ; WO 2004/014881 A2
  • Route2
    • 3'-Methylacetophenone Celecoxib  Impurity|CS-0229272
      585-74-0
    • ~71%
    • In-stock
      3-(1-Oxoethyl)benzoic acid|CS-W018492
      586-42-5

    References

    • Nakamura, Ryota; Obora, Yasushi; Ishii, Yasutaka Advanced Synthesis and Catalysis, 2009 , vol. 351, # 10 p. 1677 - 1684
  • Route3

    References

    • Zabjek, Alenka; Petric, Andrej Tetrahedron Letters, 1999 , vol. 40, # 33 p. 6077 - 6078

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 : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   54.37
  • LogP   1.5874
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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