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CS-W001157 4
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4-(tert-Butyl)-2-ethoxybenzoic acid

  • CAS No. 796875-53-1

  • Cat. No. CS-W003367
  • Purity≥98%
  • MDL No.MFCD07366640

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

4-(tert-Butyl)-2-ethoxybenzoic acid|CS-W003367

Structure of 796875-53-1

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General Information

  • CAS No. 796875-53-1
  • Cat. No. CS-W003367
  • Purity ≥98%
  • MDL No. MFCD07366640
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₃H₁₈O₃
  • Molecular Weight 222.28
  • Synonym(s) 4-Tert-butyl-2-ethoxybenzoic acid
  • SMILES CCOc1cc(ccc1C(=O)O)C(C)(C)C

Description

4-(tert-Butyl)-2-ethoxybenzoic acid features a sterically hindered tert-butyl group and an ethoxy substituent positioned ortho to the carboxylic acid, enhancing solubility and stability. This combination imparts favorable handling properties and facilitates incorporation into complex molecular architectures.

Application

4-(tert-Butyl)-2-ethoxybenzoic acid serves as a versatile building block in medicinal chemistry and agrochemical synthesis, offering a sterically hindered aromatic core with orthogonal functional handles. The carboxylic acid group enables direct coupling reactions, while the ethoxy substituent provides a stable, electron-donating moiety compatible with standard transformations. Its tert-butyl group enhances metabolic stability and modulates lipophilicity, making it well-suited for scaffold diversification in lead optimization campaigns.

Synthesis

  • Route1
    • 2-Bromo-5-(tert-butyl)phenol|CS-0190832
      20942-68-1
    • ~%
    • In-stock
      4-(tert-Butyl)-2-ethoxybenzoic acid|CS-W003367
      796875-53-1

    References

    • Organic Process Research and Development, , vol. 16, # 11 p. 1866 - 1869
  • Route2

    References

    • Organic Process Research and Development, , vol. 16, # 11 p. 1866 - 1869
  • Route3
    • null|null
      124-38-9
    • null|null
      1418005-59-0
    • ~%
    • In-stock
      4-(tert-Butyl)-2-ethoxybenzoic acid|CS-W003367
      796875-53-1

    References

    • Organic Process Research and Development, , vol. 16, # 11 p. 1866 - 1869

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

Quality Control

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Computational Chemistry Data

  • TPSA   46.53
  • LogP   3.081
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   3

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