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CS-W001157 4
Total: USD 88.00

3-(tert-Butyl)benzoic acid

  • CAS No. 7498-54-6

  • Cat. No. CS-W021782
  • Purity≥97%
  • MDL No.MFCD01463861

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

3-(tert-Butyl)benzoic acid|CS-W021782

Structure of 7498-54-6

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General Information

  • CAS No. 7498-54-6
  • Cat. No. CS-W021782
  • Purity ≥97%
  • MDL No. MFCD01463861
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₁₄O₂
  • Molecular Weight 178.23
  • Synonym(s) 3-tert-Butylbenzoic acid
  • SMILES O=C(O)C1=CC=CC(C(C)(C)C)=C1

Description

3-(tert-Butyl)benzoic acid offers a sterically hindered aryl carboxylic acid functionality, combining enhanced solubility with robust stability under standard conditions. The tert-butyl group imparts significant steric bulk, reducing unwanted side reactions while maintaining compatibility with common coupling and derivatization protocols in synthetic organic chemistry and medicinal chemistry applications.

Application

3-(tert-Butyl)benzoic acid serves as a versatile building block in medicinal chemistry and materials science, offering enhanced lipophilicity and steric bulk via its tert-butyl substituent. The carboxylic acid group enables direct coupling reactions, amidation, esterification, and derivatization under standard conditions. Its bench-stable nature and compatibility with diverse functional groups facilitate efficient synthesis of complex architectures, including heterocyclic scaffolds and bioactive analogs.

Synthesis

  • Route1
    • 1-(Tert-butyl)-3-methylbenzene|CS-0318840
      1075-38-3
    • ~85%
    • In-stock
      3-(tert-Butyl)benzoic acid|CS-W021782
      7498-54-6

    References

    • KEMIA, INC. Patent: WO2007/75896 A2, 2007 ; Location in patent: Page/Page column 124 ;
  • Route2

    References

    • Carter, Percy H.; Cherney, Robert J.; Batt, Douglas G.; Duncia, John V.; Gardner, Daniel S.; Ko, Soo S.; Srivastava, Anurag S.; Yang, Michael G. Patent: US2005/54627 A1, 2005 ; Location in patent: Page/Page column 39 ; US 20050054627 A1
  • Route3
    • null|null
      20033-12-9
    • ~%
    • In-stock
      3-(tert-Butyl)benzoic acid|CS-W021782
      7498-54-6

    References

    • Barbier Helvetica Chimica Acta, 1936 , vol. 19, p. 1345,1350

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   37.3
  • LogP   2.6823
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   1

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