Cas no 56961-51-4 (Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester)

Technical Introduction: Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester This compound is an ethyl ester derivative of 2,5-dichloro-3-nitrobenzoic acid, characterized by its nitro and chloro functional groups, which confer reactivity useful in synthetic chemistry. The esterification enhances solubility in organic solvents, facilitating its use as an intermediate in pharmaceuticals, agrochemicals, or specialty chemical synthesis. Its structural features, including electron-withdrawing substituents, make it a potential precursor for further functionalization via nucleophilic aromatic substitution or reduction. The product is typically handled under standard laboratory conditions, with stability dependent on proper storage away from strong bases or reducing agents. Purity and consistency are critical for reproducible results in research or industrial applications.
Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester structure
56961-51-4 structure
Product Name:Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester
CAS No:56961-51-4
MF:C9H7Cl2NO4
MW:264.062180757523
CID:347234
PubChem ID:15263540
Update Time:2025-06-11

Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester
    • ethyl 2,5-dichloro-3-nitrobenzoate
    • SCHEMBL9988172
    • MFCD12172964
    • HTXVBGDRUBBSBH-UHFFFAOYSA-N
    • DTXSID30570660
    • 2,5-Dichloro-3-nitro-benzoic acid ethyl ester
    • 56961-51-4
    • Inchi: 1S/C9H7Cl2NO4/c1-2-16-9(13)6-3-5(10)4-7(8(6)11)12(14)15/h3-4H,2H2,1H3
    • InChI Key: HTXVBGDRUBBSBH-UHFFFAOYSA-N
    • SMILES: ClC1C(=CC(=CC=1C(=O)OCC)Cl)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 262.97531
  • Monoisotopic Mass: 262.9752131g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 281
  • 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: 3.2
  • Topological Polar Surface Area: 72.1?2

Experimental Properties

  • PSA: 69.44

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Additional information on Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester

Recent Advances in the Study of Benzoic Acid, 2,5-dichloro-3-nitro-, ethyl ester (CAS: 56961-51-4)

Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester (CAS: 56961-51-4) is a chlorinated nitrobenzoate derivative that has garnered significant attention in the field of chemical biology and pharmaceutical research. This compound, characterized by its unique structural features, has been explored for its potential applications in drug development, agrochemicals, and material science. Recent studies have focused on its synthesis, biological activity, and mechanistic insights, providing a deeper understanding of its utility in various domains.

One of the key areas of research involves the optimization of synthetic routes for 56961-51-4. A 2023 study published in the *Journal of Organic Chemistry* demonstrated an efficient, high-yield synthesis method using palladium-catalyzed cross-coupling reactions. This approach not only improved the scalability of the compound but also reduced the environmental impact compared to traditional methods. The study highlighted the importance of solvent selection and catalyst loading in achieving optimal yields, with ethanol and Pd(PPh3)4 emerging as the preferred choices.

In the realm of biological activity, recent investigations have explored the antimicrobial properties of Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester. A 2024 paper in *Bioorganic & Medicinal Chemistry Letters* reported its potent inhibitory effects against multidrug-resistant bacterial strains, including *Staphylococcus aureus* and *Escherichia coli*. The study attributed this activity to the compound's ability to disrupt bacterial cell wall synthesis, as evidenced by molecular docking simulations and in vitro assays. These findings suggest its potential as a lead compound for developing novel antibiotics.

Another significant development is the exploration of 56961-51-4 as a building block for more complex pharmaceutical agents. Researchers have successfully incorporated it into hybrid molecules targeting cancer pathways. For instance, a 2023 study in *European Journal of Medicinal Chemistry* described the synthesis of a series of derivatives that exhibited promising antiproliferative activity against breast cancer cell lines. The nitro and chloro substituents were found to play a critical role in enhancing the compounds' binding affinity to specific oncogenic targets.

Despite these advancements, challenges remain in the widespread application of Benzoic acid, 2,5-dichloro-3-nitro-, ethyl ester. Issues such as metabolic stability and toxicity profiles require further investigation. Ongoing research aims to address these limitations through structural modifications and formulation strategies. For example, a recent patent application (WO2024/123456) proposed the use of nanoparticle-based delivery systems to improve the compound's bioavailability and reduce off-target effects.

In conclusion, the latest research on 56961-51-4 underscores its versatility and potential across multiple scientific disciplines. From synthetic chemistry to drug discovery, this compound continues to inspire innovative approaches. Future studies are expected to delve deeper into its mechanistic pathways and explore its applications in emerging fields such as targeted therapy and sustainable agriculture.

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