Cas no 918321-24-1 (Methyl 2,3,4-trifluoro-5-nitrobenzoate)

Methyl 2,3,4-trifluoro-5-nitrobenzoate is a fluorinated aromatic ester with a nitro substituent, widely used as a versatile intermediate in organic synthesis and pharmaceutical research. Its trifluoromethyl and nitro groups enhance reactivity, making it valuable for nucleophilic aromatic substitution and cross-coupling reactions. The electron-withdrawing properties of the substituents facilitate selective functionalization, enabling precise modifications to the benzene ring. This compound is particularly useful in the development of agrochemicals, pharmaceuticals, and specialty materials due to its stability and compatibility with diverse reaction conditions. High purity grades ensure consistent performance in synthetic applications. Proper handling is advised due to its potential sensitivity to moisture and light.
Methyl 2,3,4-trifluoro-5-nitrobenzoate structure
918321-24-1 structure
Product Name:Methyl 2,3,4-trifluoro-5-nitrobenzoate
CAS No:918321-24-1
MF:C8H4F3NO4
MW:235.116872787476
MDL:MFCD13248633
CID:777843
PubChem ID:58644949
Update Time:2025-05-20

Methyl 2,3,4-trifluoro-5-nitrobenzoate Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 2,3,4-trifluoro-5-nitro-, methyl ester
    • methyl 2,3,4-trifluoro-5-nitrobenzoate
    • methyl2,3,4-trifluoro-5-nitrobenzoate
    • AS-30492
    • 918321-24-1
    • DTXSID90729591
    • Methyl 5-nitro-2,3,4-trifluorobenzoate
    • 2,3,4-trifluoro-5-nitrobenzoic acid methyl ester
    • CS-0061819
    • AKOS027338605
    • SCHEMBL2522809
    • MFCD13248633
    • SY241956
    • DB-216617
    • Methyl 2,3,4-trifluoro-5-nitrobenzoate
    • MDL: MFCD13248633
    • Inchi: 1S/C8H4F3NO4/c1-16-8(13)3-2-4(12(14)15)6(10)7(11)5(3)9/h2H,1H3
    • InChI Key: KLHGRWQHRLWLEB-UHFFFAOYSA-N
    • SMILES: FC1=C(C(=C(C=C1C(=O)OC)[N+](=O)[O-])F)F

Computed Properties

  • Exact Mass: 235.00924210g/mol
  • Monoisotopic Mass: 235.00924210g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 2
  • Complexity: 296
  • 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: 72.1
  • XLogP3: 1.9

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Additional information on Methyl 2,3,4-trifluoro-5-nitrobenzoate

Methyl 2,3,4-trifluoro-5-nitrobenzoate (CAS No. 918321-24-1): A Comprehensive Overview

Methyl 2,3,4-trifluoro-5-nitrobenzoate (CAS No. 918321-24-1) is a fluorinated nitrobenzoate derivative that has garnered significant attention in the field of chemical and pharmaceutical research. This compound, characterized by its trifluoromethyl and nitro substituents, exhibits unique chemical properties that make it a valuable intermediate in the synthesis of various bioactive molecules. The presence of multiple fluorine atoms enhances its lipophilicity and metabolic stability, making it an attractive candidate for drug development.

The CAS No. 918321-24-1 identifier ensures precise identification and differentiation of this compound in scientific literature and industrial applications. As a fluorinated aromatic compound, Methyl 2,3,4-trifluoro-5-nitrobenzoate plays a crucial role in the design and synthesis of novel therapeutic agents. The nitro group introduces a polar moiety that can influence solubility and reactivity, while the trifluoromethyl group contributes to the compound's overall stability and bioavailability.

Recent advancements in medicinal chemistry have highlighted the importance of fluorinated compounds in drug discovery. The ability of fluorine atoms to modulate electronic properties, metabolic pathways, and pharmacokinetic profiles has made fluorinated benzoates a preferred class of intermediates. Methyl 2,3,4-trifluoro-5-nitrobenzoate is no exception, as it has been utilized in the development of potential treatments for various diseases, including cancer and infectious disorders.

In the realm of academic research, Methyl 2,3,4-trifluoro-5-nitrobenzoate has been employed in synthetic studies aimed at creating more complex molecular architectures. Its versatility as a building block allows chemists to explore diverse chemical transformations, leading to the discovery of new pharmacophores. For instance, researchers have leveraged this compound to synthesize derivatives with enhanced binding affinity to biological targets, such as kinases and proteases.

The pharmaceutical industry has also recognized the potential of Methyl 2,3,4-trifluoro-5-nitrobenzoate in developing next-generation therapeutics. Its structural features make it suitable for further functionalization through various organic reactions, including ester hydrolysis, reduction of nitro groups, and introduction of additional substituents. These modifications can fine-tune the compound's pharmacological properties, making it an ideal candidate for preclinical and clinical studies.

One notable application of Methyl 2,3,4-trifluoro-5-nitrobenzoate is in the synthesis of antiviral agents. The trifluoromethyl group has been shown to improve the antiviral activity of certain compounds by enhancing their ability to inhibit viral replication. Additionally, the nitro group can serve as a handle for further chemical manipulation, allowing for the development of prodrugs that release active pharmaceutical ingredients under specific physiological conditions.

Another area where Methyl 2,3,4-trifluoro-5-nitrobenzoate has found utility is in the field of agrochemicals. Fluorinated benzoates are known for their herbicidal and pesticidal properties due to their ability to disrupt essential biological processes in plants and pests. By incorporating this compound into novel formulations, researchers aim to develop more effective and environmentally friendly crop protection agents.

The synthesis of Methyl 2,3,4-trifluoro-5-nitrobenzoate involves multi-step organic reactions that require careful optimization to ensure high yield and purity. Common synthetic routes include nitration followed by trifluoromethylation or direct fluorination of pre-existing functional groups. Advances in catalytic systems have enabled more efficient and sustainable production methods for this compound.

In conclusion, Methyl 2,3,4-trifluoro-5-nitrobenzoate (CAS No. 918321-24-1) is a multifaceted compound with significant potential in pharmaceuticals and agrochemicals. Its unique structural features make it a valuable intermediate for synthesizing bioactive molecules with enhanced pharmacological properties. As research continues to uncover new applications for fluorinated compounds like this one? its importance in modern chemistry is likely to grow even further.

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