Cas no 1000339-55-8 (3-Methyl-5-(trifluoromethoxy)benzaldehyde)

3-Methyl-5-(trifluoromethoxy)benzaldehyde is a fluorinated aromatic aldehyde characterized by the presence of a methyl group at the 3-position and a trifluoromethoxy substituent at the 5-position of the benzaldehyde core. This compound is valued for its unique electronic and steric properties, imparted by the electron-withdrawing trifluoromethoxy group, which enhances reactivity in synthetic applications. It serves as a versatile intermediate in pharmaceutical and agrochemical research, particularly in the synthesis of bioactive molecules requiring trifluoromethoxy-substituted aromatic frameworks. The compound’s stability and well-defined reactivity profile make it suitable for use in cross-coupling reactions, nucleophilic additions, and other transformations where controlled substitution patterns are critical.
3-Methyl-5-(trifluoromethoxy)benzaldehyde structure
1000339-55-8 structure
Product Name:3-Methyl-5-(trifluoromethoxy)benzaldehyde
CAS No:1000339-55-8
MF:C9H7F3O2
MW:204.145893335342
MDL:MFCD08741401
CID:1029216
PubChem ID:26985609
Update Time:2025-06-14

3-Methyl-5-(trifluoromethoxy)benzaldehyde Chemical and Physical Properties

Names and Identifiers

    • 3-Methyl-5-(trifluoromethoxy)benzaldehyde
    • 3-Formyl-5-(trifluoromethoxy)toluene
    • 5-methyl-3-(trifluoromethoxy)benzaldehyde
    • AG-A-61646
    • CTK7H8690
    • MolPort-001-773-440
    • PC3602
    • SBB093241
    • A19503
    • Benzaldehyde, 3-methyl-5-(trifluoromethoxy)-
    • 1000339-55-8
    • LAGVGNCAIJDRHK-UHFFFAOYSA-N
    • s10810
    • CS-0033930
    • PS-8139
    • MFCD08741401
    • AKOS015956483
    • DTXSID90650452
    • MDL: MFCD08741401
    • Inchi: 1S/C9H7F3O2/c1-6-2-7(5-13)4-8(3-6)14-9(10,11)12/h2-5H,1H3
    • InChI Key: LAGVGNCAIJDRHK-UHFFFAOYSA-N
    • SMILES: FC(OC1=CC(C=O)=CC(C)=C1)(F)F

Computed Properties

  • Exact Mass: 204.03981395g/mol
  • Monoisotopic Mass: 204.03981395g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 203
  • 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: 2.9
  • Topological Polar Surface Area: 26.3?2

Experimental Properties

  • Refractive Index: 1.4590
  • Sensitiveness: Air Sensitive

3-Methyl-5-(trifluoromethoxy)benzaldehyde Pricemore >>

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Additional information on 3-Methyl-5-(trifluoromethoxy)benzaldehyde

Comprehensive Analysis of 3-Methyl-5-(trifluoromethoxy)benzaldehyde (CAS No. 1000339-55-8): Properties, Applications, and Industry Trends

3-Methyl-5-(trifluoromethoxy)benzaldehyde (CAS No. 1000339-55-8) is a specialized organic compound gaining attention in pharmaceutical and agrochemical research due to its unique structural features. The presence of both methyl and trifluoromethoxy groups on the benzaldehyde scaffold enhances its reactivity and bioavailability, making it a valuable intermediate in synthetic chemistry. Recent studies highlight its role in developing novel small-molecule inhibitors and flavor/fragrance ingredients, aligning with the growing demand for high-performance chemicals in life sciences.

The compound’s trifluoromethoxy group (-OCF3) contributes to its metabolic stability and lipophilicity, properties highly sought after in drug discovery pipelines. Researchers are exploring its potential in central nervous system (CNS) drug development, where fluorine-containing motifs are pivotal for blood-brain barrier penetration. Additionally, its aldehyde functionality allows for versatile derivatization, enabling applications in catalysis and material science. Industry reports indicate a surge in patents referencing 3-Methyl-5-(trifluoromethoxy)benzaldehyde, particularly in bioconjugation and click chemistry protocols.

From an environmental perspective, the compound’s fluorinated structure has sparked discussions on sustainable synthesis methods. Innovations like flow chemistry and electrochemical oxidation are being tested to reduce waste generation during production. Regulatory agencies emphasize the need for green chemistry principles, prompting manufacturers to adopt solvent-free or water-based reaction conditions for 3-Methyl-5-(trifluoromethoxy)benzaldehyde synthesis.

Market analysts project growth for fluorinated benzaldehydes, driven by their utility in electronic materials such as OLEDs and liquid crystals. The trifluoromethoxy moiety’s electron-withdrawing properties improve charge transport in these applications. Furthermore, the compound’s compatibility with microwave-assisted synthesis aligns with industry trends toward process intensification and energy-efficient manufacturing.

Quality control of CAS No. 1000339-55-8 requires advanced analytical techniques like HPLC-MS and NMR spectroscopy to ensure purity for sensitive applications. Suppliers now provide custom synthesis services with GC/MS certification, catering to the precision needs of contract research organizations (CROs). Storage recommendations typically include argon atmosphere protection to prevent oxidation of the aldehyde group.

Emerging research explores 3-Methyl-5-(trifluoromethoxy)benzaldehyde as a precursor for heterocyclic compounds with potential antimicrobial activity. This intersects with global concerns about antibiotic resistance, positioning the compound as a candidate for next-generation therapeutics. Its structure-activity relationships (SAR) are being mapped using computational chemistry tools, reflecting the integration of AI-driven drug design in modern research.

In conclusion, 3-Methyl-5-(trifluoromethoxy)benzaldehyde exemplifies the convergence of medicinal chemistry and advanced materials science. Its multifunctional architecture supports innovations across sectors, from biopharmaceuticals to optoelectronics, while sustainability considerations shape its production landscape. As analytical technologies evolve, so too will its applications in cutting-edge scientific endeavors.

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