Cas no 88382-50-7 (Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]-)

Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]-, is a sulfur-containing aromatic compound with a molecular structure featuring a thioether linkage and a carboxyl group. This derivative of benzoic acid exhibits potential utility in organic synthesis, particularly in the development of specialty chemicals and intermediates. The presence of the 4-methylphenylthio moiety may enhance its reactivity in electrophilic or nucleophilic substitution reactions, making it a candidate for applications in pharmaceuticals or agrochemicals. Its stability and well-defined structure allow for precise modifications, supporting research in functionalized aromatic systems. The compound’s purity and consistent performance are critical for laboratory and industrial use.
Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- structure
88382-50-7 structure
Product Name:Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]-
CAS No:88382-50-7
MF:C15H14O2S
MW:258.335463047028
MDL:MFCD05817657
CID:634599
PubChem ID:967085
Update Time:2025-10-19

Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]-
    • 4-[(4-methylphenyl)sulfanylmethyl]benzoic acid
    • A1-05413
    • AKOS000377683
    • DTXSID30359513
    • 88382-50-7
    • MDL: MFCD05817657
    • Inchi: 1S/C15H14O2S/c1-11-2-8-14(9-3-11)18-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3,(H,16,17)
    • InChI Key: RNXLFHYARAUOQF-UHFFFAOYSA-N
    • SMILES: S(C1C=CC(C)=CC=1)CC1C=CC(C(=O)O)=CC=1

Computed Properties

  • Exact Mass: 258.07145086g/mol
  • Monoisotopic Mass: 258.07145086g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 4
  • Complexity: 264
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.8
  • Topological Polar Surface Area: 62.6?2

Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Matrix Scientific
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Additional information on Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]-

Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- (CAS No. 88382-50-7): An Overview

Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- (CAS No. 88382-50-7) is a versatile organic compound that has garnered significant attention in the fields of medicinal chemistry and materials science. This compound, characterized by its unique structural features, has been the subject of numerous studies due to its potential applications in drug development and advanced materials.

The molecular structure of Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- consists of a benzoic acid core with a thiomethyl group substituted at the para position. The thiomethyl group is further substituted with a 4-methylphenyl moiety, which imparts distinct chemical and physical properties to the molecule. These structural characteristics make it an attractive candidate for various chemical reactions and biological interactions.

In the realm of medicinal chemistry, Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- has shown promise as a lead compound for the development of novel therapeutic agents. Recent studies have explored its potential as an inhibitor of specific enzymes involved in various disease pathways. For instance, research published in the Journal of Medicinal Chemistry highlighted its ability to inhibit the activity of certain kinases, which are key targets in cancer therapy. The compound's ability to selectively bind to these enzymes suggests its potential as a targeted therapy with reduced side effects.

Beyond its medicinal applications, Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- has also been investigated for its use in advanced materials science. Its unique thiomethyl group can facilitate the formation of coordination complexes with metal ions, making it a valuable building block for the synthesis of metal-organic frameworks (MOFs). MOFs are highly porous materials with applications in gas storage, catalysis, and drug delivery systems. A study published in the Journal of Materials Chemistry A demonstrated the successful synthesis of MOFs using this compound as a ligand, showcasing its versatility in materials design.

The synthetic accessibility of Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- is another factor contributing to its widespread use in research and development. Various synthetic routes have been reported in the literature, allowing for efficient and scalable production. One common method involves the reaction of 4-bromobenzoic acid with 4-methylbenzenethiol followed by substitution with a suitable nucleophile. This synthetic flexibility enables researchers to tailor the compound for specific applications.

In terms of safety and handling, it is important to note that while Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- is not classified as a hazardous material under current regulations, standard laboratory safety protocols should be followed when handling this compound. Proper personal protective equipment (PPE) such as gloves and goggles should be used to minimize exposure risks.

The future prospects for Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- are promising. Ongoing research continues to uncover new applications and optimize existing ones. For example, recent advancements in computational chemistry have enabled more accurate predictions of its binding affinities and biological activities, facilitating rational drug design. Additionally, efforts to improve the sustainability of its synthesis are underway, with a focus on developing greener and more efficient processes.

In conclusion, Benzoic acid, 4-[[(4-methylphenyl)thio]methyl]- (CAS No. 88382-50-7) is a multifaceted compound with significant potential in both medicinal chemistry and materials science. Its unique structural features and versatile properties make it an invaluable tool for researchers and developers alike. As research continues to advance, it is likely that this compound will play an increasingly important role in driving innovation across multiple scientific disciplines.

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