Cas no 53985-48-1 (3-Methoxy-5-(trifluoromethyl)benzoic acid)

3-Methoxy-5-(trifluoromethyl)benzoic acid is a fluorinated aromatic carboxylic acid derivative with a methoxy substituent at the 3-position and a trifluoromethyl group at the 5-position. This compound is valued for its unique electronic and steric properties, making it a versatile intermediate in pharmaceutical and agrochemical synthesis. The trifluoromethyl group enhances lipophilicity and metabolic stability, while the methoxy substituent can influence reactivity and binding interactions. Its benzoic acid core allows for further functionalization, enabling applications in drug discovery and material science. The compound’s well-defined structure and consistent purity make it suitable for precision chemical transformations and research applications.
3-Methoxy-5-(trifluoromethyl)benzoic acid structure
53985-48-1 structure
Product Name:3-Methoxy-5-(trifluoromethyl)benzoic acid
CAS No:53985-48-1
MF:C9H7F3O3
MW:220.145293474197
MDL:MFCD09025409
CID:829436
PubChem ID:21544467
Update Time:2025-06-09

3-Methoxy-5-(trifluoromethyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-Methoxy-5-(trifluoromethyl)benzoic acid
    • 3-Methoxy-5-trifluoromethyl-benzoic acid
    • 3-Carboxy-5-(trifluoromethyl)anisole
    • 3-Carboxy-5-methoxybenzotrifluoride
    • 3-Methoxy-5-trifluormethyl-benzoesaeure
    • CL9003
    • PC3659
    • CS-0061955
    • MFCD09025409
    • AKOS015956595
    • DTXSID70615781
    • SCHEMBL627645
    • AB49097
    • 3-methoxy-5-(trifluoromethyl)benzoic acid;3-(trifluoromethyl)-5-methoxybenzoic acid;
    • 53985-48-1
    • EN300-125965
    • DTXCID60566536
    • 3-METHOXY-5-TRIFLUOROMETHYLBENZOIC ACID
    • PS-6558
    • 3Methoxy-5-trifluoromethylbenzoic Acid
    • DA-19089
    • 3-Methoxy-5-(trifluoromethyl)benzoicacid
    • Benzoic acid, 3-methoxy-5-(trifluoromethyl)-
    • MDL: MFCD09025409
    • Inchi: 1S/C9H7F3O3/c1-15-7-3-5(8(13)14)2-6(4-7)9(10,11)12/h2-4H,1H3,(H,13,14)
    • InChI Key: VAQSHRZOMRFBCX-UHFFFAOYSA-N
    • SMILES: FC(C1C=C(C=C(C(=O)O)C=1)OC)(F)F

Computed Properties

  • Exact Mass: 220.03500
  • Monoisotopic Mass: 220.035
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 239
  • 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
  • Topological Polar Surface Area: 46.5A^2
  • XLogP3: 2.3

Experimental Properties

  • Color/Form: Not available
  • Density: 1.380±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 141-143℃
  • Boiling Point: 290.7±40.0 oC (760 Torr),
  • Flash Point: 129.6±27.3 oC,
  • Refractive Index: 1.474
  • Solubility: Very slightly soluble (0.7 g/l) (25 o C),
  • PSA: 46.53000
  • LogP: 2.41220
  • Sensitiveness: Air Sensitive
  • Vapor Pressure: 0.0±0.6 mmHg at 25°C

3-Methoxy-5-(trifluoromethyl)benzoic acid Security Information

3-Methoxy-5-(trifluoromethyl)benzoic acid Customs Data

  • HS CODE:2918990090
  • Customs Data:

    China Customs Code:

    2918990090

    Overview:

    2918990090. Other additional oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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Additional information on 3-Methoxy-5-(trifluoromethyl)benzoic acid

Comprehensive Guide to 3-Methoxy-5-(trifluoromethyl)benzoic acid (CAS No. 53985-48-1): Properties, Applications, and Industry Insights

3-Methoxy-5-(trifluoromethyl)benzoic acid (CAS No. 53985-48-1) is a specialized organic compound widely recognized for its unique chemical structure and versatile applications in pharmaceuticals, agrochemicals, and material science. This trifluoromethyl-substituted benzoic acid derivative has garnered significant attention due to its electron-withdrawing properties and metabolic stability, making it a valuable intermediate in synthetic chemistry. Researchers and industries are increasingly exploring its potential in drug discovery, crop protection, and advanced material synthesis.

The compound’s molecular formula, C9H7F3O3, features a methoxy group at the 3-position and a trifluoromethyl group at the 5-position of the benzoic acid ring. This configuration enhances its lipophilicity and bioavailability, critical factors in medicinal chemistry. Recent studies highlight its role in designing enzyme inhibitors and receptor modulators, addressing growing demand for targeted therapies in oncology and neurology. Its thermal stability and solubility profile also make it suitable for high-performance polymer applications.

In the agrochemical sector, 3-Methoxy-5-(trifluoromethyl)benzoic acid serves as a precursor for herbicides and pesticides, aligning with global trends toward sustainable farming. The trifluoromethyl group improves compound efficacy by resisting degradation, reducing environmental impact. With rising interest in green chemistry, manufacturers are optimizing synthetic routes to minimize waste, leveraging catalytic processes and biodegradable solvents.

From an industrial perspective, scalability and purity are paramount. Advanced techniques like HPLC purification and crystallization ensure high-grade output for critical applications. Analytical methods such as NMR spectroscopy and mass spectrometry verify structural integrity, addressing quality concerns in GMP-compliant production. Suppliers emphasize batch consistency and regulatory compliance, responding to stringent FDA and EMA guidelines.

Emerging trends also link this compound to electronic materials, where its fluorine-rich structure enhances dielectric properties in semiconductors. Innovations in flexible electronics and energy storage further drive R&D investments. As industries prioritize eco-friendly alternatives, 3-Methoxy-5-(trifluoromethyl)benzoic acid stands out for its balance of performance and sustainability.

Frequently asked questions include its synthesis protocols, handling precautions, and commercial availability. While non-hazardous under standard conditions, proper storage conditions (e.g., inert atmospheres) prolong shelf life. Leading suppliers provide custom synthesis and bulk quantities, catering to diverse research needs. For those exploring structure-activity relationships, this compound offers a robust scaffold for derivatization.

In summary, 3-Methoxy-5-(trifluoromethyl)benzoic acid (CAS No. 53985-48-1) bridges multiple scientific disciplines with its adaptable chemistry. Its relevance in life sciences, agriculture, and advanced materials underscores its industrial importance. As innovation accelerates, this compound will likely remain pivotal in addressing complex challenges across sectors.

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