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CS-W001157 4
Total: USD 88.00

3-(Methylthio)benzoic acid

  • CAS No. 825-99-0

  • Cat. No. CS-W010791
  • Purity≥95%
  • MDL No.MFCD00156993

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

3-(Methylthio)benzoic acid|CS-W010791

Structure of 825-99-0

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General Information

  • CAS No. 825-99-0
  • Cat. No. CS-W010791
  • Purity ≥95%
  • MDL No. MFCD00156993
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₈O₂S
  • Molecular Weight None
  • Synonym(s) 3-(methylsulfanyl)benzoic acid
  • SMILES O=C(O)C1=CC=CC(SC)=C1

Description

3-(Methylthio)benzoic acid features a strategically positioned methylthio group that enhances electron density at the aromatic ring, facilitating downstream functionalization. This bench-stable carboxylic acid integrates readily into coupling reactions and serves as a key building block for bioactive molecules and pharmaceutical intermediates.

Application

3-(Methylthio)benzoic acid serves as a versatile building block in medicinal chemistry and materials science, enabling direct functionalization at the meta position relative to the carboxylic acid. Its methylthio group offers moderate stability and compatibility with standard synthetic transformations, including oxidation to sulfone derivatives or metal-catalyzed cross-coupling reactions. The compound exhibits favorable bench stability, ease of purification, and predictable reactivity in amide coupling and heterocycle formation protocols, making it a reliable scaffold for targeted molecular design.

Synthesis

  • Route1
    • Methyl 3-(methylthio)benzoate|CS-0578672
      90721-40-7
    • ~94%
    • In-stock
      3-(Methylthio)benzoic acid|CS-W010791
      825-99-0

    References

    • ASTRAZENECA AB; NPS PHARMACEUTICALS, INC. Patent: WO2004/14370 A2, 2004 ; Location in patent: Page/Page column 61 ; WO 2004/014370 A2
  • Route2

    References

    • Augelli-Szafran, Corinne Elizabeth; Boehme, Thomas; Schwarz, Roy Douville Patent: US2003/220335 A1, 2003 ; Location in patent: Page/Page column 3; 5 ;
  • Route3
    • null|null
      124-38-9
    • In-stock
      (3-Bromophenyl)(methyl)sulfane|CS-W015472
      33733-73-2
    • ~80%
    • In-stock
      3-(Methylthio)benzoic acid|CS-W010791
      825-99-0

    References

    • Cabiddu, Maria G.; Cabiddu, Salvatore; Cadoni, Enzo; De Montis, Stefania; Fattuoni, Claudia; Melis, Stefana Tetrahedron, 2004 , vol. 60, # 17 p. 3915 - 3920

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319
Precautionary Statements : P264-P280-P302+P352-P362+P364

Quality Control

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.1067
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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