Cas no 162401-60-7 (3,4-Bis(difluoromethoxy)benzoic Acid)

3,4-Bis(difluoromethoxy)benzoic Acid is a fluorinated aromatic carboxylic acid derivative characterized by the presence of two difluoromethoxy groups at the 3- and 4-positions of the benzene ring. This structural feature enhances its electron-withdrawing properties, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. The difluoromethoxy groups contribute to improved metabolic stability and lipophilicity, which can be advantageous in drug design. The benzoic acid moiety allows for further functionalization, enabling its use in coupling reactions or as a building block for more complex molecules. Its high purity and well-defined structure ensure consistent performance in research and industrial applications.
3,4-Bis(difluoromethoxy)benzoic Acid structure
162401-60-7 structure
Product Name:3,4-Bis(difluoromethoxy)benzoic Acid
CAS No:162401-60-7
MF:C9H6F4O4
MW:254.135157108307
MDL:MFCD22460478
CID:1058562
PubChem ID:54366050
Update Time:2025-05-25

3,4-Bis(difluoromethoxy)benzoic Acid Chemical and Physical Properties

Names and Identifiers

    • 3,4-Bis(difluoromethoxy)benzoic Acid
    • 3,4-bis-decyloxy-benzoic acid
    • 3,4-bis-difluoromethoxy-benzoic acid
    • 3,4-Didecyloxybenzoic acid
    • 3,4-di-n-decyloxybenzoic acid
    • Roflumilast Impurity F
    • Benzoic acid, 3,4-bis(difluoroMethoxy)-
    • A12121
    • SCHEMBL1029279
    • DB-293835
    • 162401-60-7
    • CS-0324240
    • UPVZJUHNXCOOHH-UHFFFAOYSA-M
    • AS-64166
    • DTXSID001290773
    • AKOS028108228
    • MDL: MFCD22460478
    • Inchi: 1S/C9H6F4O4/c10-8(11)16-5-2-1-4(7(14)15)3-6(5)17-9(12)13/h1-3,8-9H,(H,14,15)
    • InChI Key: UPVZJUHNXCOOHH-UHFFFAOYSA-N
    • SMILES: FC(OC1C=C(C(=O)O)C=CC=1OC(F)F)F

Computed Properties

  • Exact Mass: 254.02000
  • Monoisotopic Mass: 254.02022132g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 5
  • Complexity: 261
  • 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: 3.5
  • Topological Polar Surface Area: 55.8?2

Experimental Properties

  • PSA: 55.76000
  • LogP: 2.58760

3,4-Bis(difluoromethoxy)benzoic Acid Security Information

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Additional information on 3,4-Bis(difluoromethoxy)benzoic Acid

Introduction to 3,4-Bis(difluoromethoxy)benzoic Acid (CAS No. 162401-60-7)

3,4-Bis(difluoromethoxy)benzoic acid, identified by the Chemical Abstracts Service Number (CAS No.) 162401-60-7, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and materials science. This compound belongs to the class of benzoic acid derivatives, characterized by the presence of two difluoromethoxy substituents at the 3rd and 4th positions of the benzene ring. The unique structural features of this molecule contribute to its distinct chemical properties and potential applications in various scientific domains.

The synthesis of 3,4-Bis(difluoromethoxy)benzoic acid involves sophisticated organic reactions, typically starting from commercially available benzoic acid precursors. The introduction of difluoromethoxy groups requires precise control over reaction conditions to ensure high yield and purity. Advanced synthetic methodologies, such as palladium-catalyzed cross-coupling reactions or nucleophilic aromatic substitutions, are often employed to achieve the desired substitution pattern efficiently. These synthetic strategies highlight the compound's complexity and the expertise required in its preparation.

In recent years, 3,4-Bis(difluoromethoxy)benzoic acid has been explored for its pharmacological potential. The presence of fluorine atoms in its structure enhances its metabolic stability and bioavailability, making it an attractive candidate for drug development. Preliminary studies have indicated that this compound exhibits promising activities as an intermediate in the synthesis of novel therapeutic agents targeting various diseases. For instance, its derivatives have shown inhibitory effects on certain enzymes implicated in inflammatory responses and cancer progression.

One of the most intriguing aspects of 3,4-Bis(difluoromethoxy)benzoic acid is its role in materials science. The electron-withdrawing nature of the difluoromethoxy groups influences its electronic properties, making it a valuable building block for organic semiconductors and liquid crystal materials. Researchers have utilized this compound to develop novel polymers with enhanced thermal stability and optical characteristics. These advancements underscore the versatility of 3,4-Bis(difluoromethoxy)benzoic acid and its potential impact on next-generation technologies.

The pharmacological investigations into 3,4-Bis(difluoromethoxy)benzoic acid have been further supported by computational studies. Molecular modeling techniques have been employed to predict the binding interactions between this compound and biological targets. These simulations have provided insights into its mechanism of action and have guided the design of more potent derivatives. Such computational approaches are increasingly integral to modern drug discovery processes, enabling faster and more efficient development of new therapeutics.

Furthermore, the environmental impact of 3,4-Bis(difluoromethoxy)benzoic acid has been a subject of interest. Studies have examined its degradation pathways and ecological persistence under various environmental conditions. The findings suggest that while this compound is relatively stable, it can be metabolized by microbial communities over time. Understanding these degradation processes is crucial for assessing its potential environmental footprint and for developing sustainable synthetic routes that minimize waste generation.

The industrial applications of 3,4-Bis(difluoromethoxy)benzoic acid extend beyond pharmaceuticals and materials science. It serves as a key intermediate in the production of specialty chemicals used in agrochemicals and dyes. The unique reactivity of its functional groups allows for further derivatization into compounds with tailored properties for specific industrial uses. This adaptability has positioned 3,4-Bis(difluoromethoxy)benzoic acid as a cornerstone in fine chemical manufacturing.

Recent advancements in green chemistry have also influenced the synthesis of 3,4-Bis(difluoromethoxy)benzoic acid. Researchers are increasingly focusing on developing eco-friendly synthetic protocols that reduce energy consumption and minimize hazardous byproducts. Catalytic methods that utilize renewable resources or benign solvents are being explored as alternatives to traditional synthetic routes. These innovations align with global efforts to promote sustainable chemical practices.

The future prospects for 3,4-Bis(difluoromethoxy)benzoic acid remain promising as ongoing research continues to uncover new applications and refine synthetic methodologies. Collaborative efforts between academia and industry are essential to translate laboratory discoveries into commercial products that address societal needs. The compound's multifaceted utility across different scientific disciplines highlights its importance as a research tool and a potential industrial asset.

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