Cas no 1131622-57-5 (3-Bromo-4-(4-ethylcyclohexyl)benzoic acid)

3-Bromo-4-(4-ethylcyclohexyl)benzoic acid is a brominated aromatic carboxylic acid featuring a substituted cyclohexyl group, offering unique steric and electronic properties for synthetic applications. Its structure combines a benzoic acid core with a 4-ethylcyclohexyl substituent and a bromine atom at the 3-position, enhancing reactivity in cross-coupling reactions and serving as a versatile intermediate in pharmaceutical and materials chemistry. The ethylcyclohexyl moiety contributes to increased lipophilicity, making it valuable in designing compounds with tailored solubility profiles. This compound is particularly useful in Suzuki-Miyaura and other palladium-catalyzed reactions, where its bromine acts as a reliable leaving group. High purity grades ensure consistent performance in research and industrial applications.
3-Bromo-4-(4-ethylcyclohexyl)benzoic acid structure
1131622-57-5 structure
Product Name:3-Bromo-4-(4-ethylcyclohexyl)benzoic acid
CAS No:1131622-57-5
MF:C15H19BrO2
MW:311.214164018631
CID:1030433
PubChem ID:44828528
Update Time:2025-05-28

3-Bromo-4-(4-ethylcyclohexyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-Bromo-4-(4-ethylcyclohexyl)benzoic acid
    • 3-bromanyl-4-(4-ethylcyclohexyl)benzoic acid
    • A802983
    • AK133945
    • CTK8E2228
    • FT-0651863
    • KB-145017
    • SBB064855
    • AKOS015842941
    • 1131622-57-5
    • DTXSID80660782
    • DB-060485
    • 3-Bromo-4-(4-ethylcyclohexyl)benzoicacid
    • Inchi: 1S/C15H19BrO2/c1-2-10-3-5-11(6-4-10)13-8-7-12(15(17)18)9-14(13)16/h7-11H,2-6H2,1H3,(H,17,18)
    • InChI Key: FMKFQTUDWAGHOT-UHFFFAOYSA-N
    • SMILES: BrC1C=C(C(=O)O)C=CC=1C1CCC(CC)CC1

Computed Properties

  • Exact Mass: 310.05684g/mol
  • Monoisotopic Mass: 310.05684g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 3
  • Complexity: 284
  • 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: 5.5
  • Topological Polar Surface Area: 37.3?2

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Additional information on 3-Bromo-4-(4-ethylcyclohexyl)benzoic acid

Comprehensive Overview of 3-Bromo-4-(4-ethylcyclohexyl)benzoic acid (CAS No. 1131622-57-5)

3-Bromo-4-(4-ethylcyclohexyl)benzoic acid (CAS No. 1131622-57-5) is a specialized organic compound that has garnered significant attention in the fields of medicinal chemistry, material science, and synthetic organic chemistry. This compound, characterized by its unique bromo-substituted benzoic acid moiety and 4-ethylcyclohexyl group, serves as a versatile intermediate in the synthesis of advanced materials and bioactive molecules. Its molecular structure, which combines aromatic and aliphatic components, makes it a valuable building block for researchers exploring novel pharmaceutical candidates and functional materials.

The growing interest in 3-Bromo-4-(4-ethylcyclohexyl)benzoic acid is partly driven by its potential applications in drug discovery and material engineering. Recent studies highlight its role in the development of liquid crystal displays (LCDs), where its structural properties contribute to the alignment and stability of liquid crystal phases. Additionally, its bromine atom offers a reactive site for further functionalization, enabling the creation of diverse derivatives with tailored properties. This adaptability aligns with current trends in green chemistry and sustainable synthesis, as researchers seek efficient methods to minimize waste and reduce environmental impact.

One of the most frequently asked questions about 3-Bromo-4-(4-ethylcyclohexyl)benzoic acid revolves around its synthetic routes and purification methods. The compound is typically synthesized via electrophilic aromatic substitution or cross-coupling reactions, with careful control of reaction conditions to ensure high yield and purity. Advanced techniques such as column chromatography and recrystallization are commonly employed to isolate the final product. These methods are critical for achieving the high purity required for applications in high-performance materials and biopharmaceuticals.

Another area of interest is the compound's potential role in cancer research. While 3-Bromo-4-(4-ethylcyclohexyl)benzoic acid itself is not a therapeutic agent, its derivatives have shown promise in preclinical studies as kinase inhibitors or receptor modulators. This has led to increased demand from academic and industrial laboratories focused on oncology drug development. The compound's ability to serve as a scaffold for structure-activity relationship (SAR) studies further enhances its utility in modern drug design.

From a commercial perspective, 3-Bromo-4-(4-ethylcyclohexyl)benzoic acid is available through specialized chemical suppliers, often with custom synthesis options to meet specific research needs. Its pricing and availability are influenced by factors such as raw material costs, manufacturing scalability, and regulatory compliance. Researchers are advised to verify the compound's certificate of analysis (CoA) to ensure consistency across batches, particularly when reproducibility is critical for experimental outcomes.

In summary, 3-Bromo-4-(4-ethylcyclohexyl)benzoic acid (CAS No. 1131622-57-5) represents a compelling case study in the intersection of organic synthesis and applied science. Its multifaceted applications, from material science to drug discovery, underscore its importance in contemporary research. As the scientific community continues to explore innovative uses for this compound, it is likely to remain a topic of interest in both academic and industrial settings.

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