Cas no 1261964-62-8 (3-Methyl-4-(4-methylthiophenyl)benzoic acid)

3-Methyl-4-(4-methylthiophenyl)benzoic acid is a substituted benzoic acid derivative featuring a methylthiophenyl group at the 4-position and a methyl group at the 3-position. This structural configuration imparts unique electronic and steric properties, making it a valuable intermediate in organic synthesis and pharmaceutical research. Its aromatic and thioether functionalities enhance reactivity in cross-coupling reactions and serve as a precursor for bioactive molecules. The compound exhibits moderate solubility in organic solvents, facilitating its use in solution-phase chemistry. Its well-defined structure and stability under standard conditions make it suitable for applications in medicinal chemistry and material science, particularly in the development of novel heterocyclic compounds.
3-Methyl-4-(4-methylthiophenyl)benzoic acid structure
1261964-62-8 structure
Product Name:3-Methyl-4-(4-methylthiophenyl)benzoic acid
CAS No:1261964-62-8
MF:C15H14O2S
MW:258.335463047028
MDL:MFCD18320515
CID:1037755
Update Time:2025-05-19

3-Methyl-4-(4-methylthiophenyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-Methyl-4'-(methylthio)-[1,1'-biphenyl]-4-carboxylic acid
    • 3-methyl-4-(4-methylthiophen-2-yl)benzoic acid
    • 3-Methyl-4-(4-methylthiophenyl)benzoic acid
    • MDL: MFCD18320515
    • Inchi: 1S/C15H14O2S/c1-10-9-12(15(16)17)5-8-14(10)11-3-6-13(18-2)7-4-11/h3-9H,1-2H3,(H,16,17)
    • InChI Key: HBKOVFPUJPLUEW-UHFFFAOYSA-N
    • SMILES: S(C)C1C=CC(=CC=1)C1C=CC(C(=O)O)=CC=1C

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 3

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Additional information on 3-Methyl-4-(4-methylthiophenyl)benzoic acid

3-Methyl-4-(4-methylthiophenyl)benzoic Acid: A Comprehensive Overview

3-Methyl-4-(4-methylthiophenyl)benzoic acid, also known by its CAS number 1261964-62-8, is a compound of significant interest in the fields of organic chemistry and pharmacology. This benzoic acid derivative has garnered attention due to its unique structural features and potential applications in drug discovery and material science. In this article, we will delve into the properties, synthesis, applications, and recent research findings related to this compound.

The molecular structure of 3-Methyl-4-(4-methylthiophenyl)benzoic acid consists of a benzoic acid core with a methyl group at the 3-position and a 4-methylthiophenyl substituent at the 4-position. This substitution pattern imparts unique electronic and steric properties to the molecule, making it a valuable substrate for further chemical modifications. The presence of the thiophene ring introduces additional aromaticity and potential for conjugation, which can influence the compound's reactivity and biological activity.

Recent studies have explored the synthesis of 3-Methyl-4-(4-methylthiophenyl)benzoic acid through various routes, including coupling reactions and cross-coupling methodologies. For instance, researchers have employed Suzuki-Miyaura coupling reactions to efficiently construct the carbon-carbon bonds required for this compound's formation. These methods not only enhance the yield but also provide greater control over the stereochemistry of the product, which is crucial for its potential use in drug development.

The biological activity of 3-Methyl-4-(4-methylthiophenyl)benzoic acid has been a focal point of recent investigations. Preclinical studies suggest that this compound exhibits promising anti-inflammatory and antioxidant properties, making it a candidate for therapeutic applications. Additionally, its ability to modulate certain cellular pathways has been explored in the context of neurodegenerative diseases and cancer treatment. These findings underscore the potential of this compound as a lead molecule in drug discovery.

In terms of material science applications, 3-Methyl-4-(4-methylthiophenyl)benzoic acid has shown promise as a precursor for advanced materials such as organic semiconductors and sensors. Its electronic properties make it suitable for use in thin-film transistor devices, where it can contribute to improved charge transport characteristics. Furthermore, its compatibility with various fabrication techniques enhances its suitability for large-scale production.

The environmental impact and toxicity profile of 3-Methyl-4-(4-methylthiophenyl)benzoic acid have also been evaluated in recent studies. Research indicates that under controlled conditions, this compound demonstrates low toxicity towards aquatic organisms, suggesting its potential for use in environmentally friendly applications. However, further studies are required to fully understand its long-term ecological effects.

In conclusion, 3-Methyl-4-(4-methylthiophenyl)benzoic acid, with its unique structure and versatile properties, continues to be a subject of intense research across multiple disciplines. Its potential applications in drug development, material science, and environmental technology highlight its significance in contemporary scientific exploration. As research progresses, this compound is expected to contribute significantly to advancements in these fields.

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