Cas no 125568-71-0 (Methyl 2,4-difluoro-5-nitrobenzoate)

Methyl 2,4-difluoro-5-nitrobenzoate is a fluorinated nitrobenzoate ester with applications in pharmaceutical and agrochemical synthesis. Its structure, featuring both fluorine and nitro substituents, enhances reactivity and selectivity in nucleophilic aromatic substitution reactions, making it a valuable intermediate for constructing complex molecules. The electron-withdrawing nitro group facilitates further functionalization, while the fluorine atoms improve metabolic stability in derived compounds. This compound is typically used in controlled environments due to its sensitivity to hydrolysis and light. It is supplied as a high-purity solid, ensuring consistency in synthetic workflows. Proper handling and storage under inert conditions are recommended to maintain stability.
Methyl 2,4-difluoro-5-nitrobenzoate structure
125568-71-0 structure
Product Name:Methyl 2,4-difluoro-5-nitrobenzoate
CAS No:125568-71-0
MF:C8H5F2NO4
MW:217.126409292221
MDL:MFCD07779369
CID:821102
PubChem ID:11447263
Update Time:2025-10-31

Methyl 2,4-difluoro-5-nitrobenzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 2,4-difluoro-5-nitrobenzoate
    • 2,4-Dfluoro-5-nitrobenzoicacidmethylester
    • 2,4-difluoro-5-nitrobenzoate
    • 2,4-DIFLUORO-5-NITROBENZOIC ACID METHYL ESTER
    • Benzoic acid, 2,4-difluoro-5-nitro-, methyl ester
    • 2,4-Difluoro-5-nitro-benzoic acid methyl ester
    • 125568-71-0
    • DB-002130
    • SCHEMBL2247382
    • AKOS009485781
    • Q-103475
    • AB11769
    • CS-W019417
    • Methyl 2,4-difluoro-5-nitro-benzoate
    • KLMBOVOUTOBMLS-UHFFFAOYSA-N
    • F1905-7112
    • MFCD07779369
    • DS-1000
    • SY030551
    • Methyl2,4-difluoro-5-nitrobenzoate
    • DTXSID50466152
    • BCP23094
    • 2,4-Dfluoro-5-nitrobenzoic acid methyl ester
    • MDL: MFCD07779369
    • Inchi: 1S/C8H5F2NO4/c1-15-8(12)4-2-7(11(13)14)6(10)3-5(4)9/h2-3H,1H3
    • InChI Key: KLMBOVOUTOBMLS-UHFFFAOYSA-N
    • SMILES: FC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])F

Computed Properties

  • Exact Mass: 217.01900
  • Monoisotopic Mass: 217.01866396g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 268
  • 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: 1.8
  • Topological Polar Surface Area: 72.1?2

Experimental Properties

  • Density: 1.471±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 81-85°C
  • Boiling Point: 310.074°C at 760 mmHg
  • Flash Point: 141.328°C
  • Refractive Index: 1.516
  • Solubility: Very slightly soluble (0.14 g/l) (25 o C),
  • PSA: 72.12000
  • LogP: 2.18280

Methyl 2,4-difluoro-5-nitrobenzoate Security Information

Methyl 2,4-difluoro-5-nitrobenzoate Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

Methyl 2,4-difluoro-5-nitrobenzoate Pricemore >>

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Methyl 2,4-difluoro-5-nitrobenzoate Production Method

Methyl 2,4-difluoro-5-nitrobenzoate Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:125568-71-0)Methyl 2,4-difluoro-5-nitrobenzoate
Order Number:A847680
Stock Status:in Stock
Quantity:500g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 07:16
Price ($):448.0

Additional information on Methyl 2,4-difluoro-5-nitrobenzoate

Methyl 2,4-difluoro-5-nitrobenzoate (CAS No. 125568-71-0): A Comprehensive Overview in Modern Chemical Research

Methyl 2,4-difluoro-5-nitrobenzoate, identified by its CAS number 125568-71-0, is a compound of significant interest in the field of organic chemistry and pharmaceutical research. This compound belongs to the class of nitroaromatics, which have been widely studied due to their versatile applications in medicinal chemistry and material science. The structural features of this molecule, particularly the presence of fluoro and nitro substituents, contribute to its unique chemical properties and reactivity, making it a valuable candidate for further exploration.

The synthesis of Methyl 2,4-difluoro-5-nitrobenzoate involves a series of well-established organic reactions, including nitration and fluorination processes. These steps are critical in introducing the characteristic functional groups that define the compound's behavior. Recent advancements in synthetic methodologies have enabled more efficient and environmentally friendly approaches to its preparation, aligning with the growing emphasis on sustainable chemistry practices.

In the realm of pharmaceutical research, Methyl 2,4-difluoro-5-nitrobenzoate has garnered attention for its potential as a building block in drug discovery. The fluoro group, known for its ability to modulate metabolic stability and binding affinity, is particularly valuable in designing novel therapeutic agents. For instance, studies have shown that fluoro-substituted compounds often exhibit improved pharmacokinetic profiles compared to their non-fluorinated counterparts.

Moreover, the nitro group in Methyl 2,4-difluoro-5-nitrobenzoate plays a crucial role in its reactivity and functionality. Nitroaromatics are well-documented for their involvement in various biochemical pathways and their potential as intermediates in the synthesis of bioactive molecules. Researchers have leveraged these properties to develop compounds with antimicrobial, anti-inflammatory, and even anticancer properties.

Recent studies have highlighted the compound's utility in the development of fluorinated nitroaromatics as probes for biochemical assays. These probes are essential tools for understanding enzyme mechanisms and identifying new drug targets. The unique electronic properties conferred by the fluoro and nitro groups make Methyl 2,4-difluoro-5-nitrobenzoate an ideal candidate for such applications.

The chemical behavior of Methyl 2,4-difluoro-5-nitrobenzoate also makes it a fascinating subject for computational chemistry investigations. Advanced computational methods allow researchers to predict and analyze its interactions with biological targets at a molecular level. This approach has been instrumental in rationalizing experimental observations and guiding the design of more effective derivatives.

In conclusion, Methyl 2,4-difluoro-5-nitrobenzoate (CAS No. 125568-71-0) represents a significant advancement in chemical research with broad implications for pharmaceutical development. Its unique structural features and reactivity make it a versatile tool for synthetic chemists and medicinal researchers alike. As our understanding of its properties continues to grow, so too will its applications in addressing some of the most pressing challenges in modern medicine.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:125568-71-0)Methyl 2,4-difluoro-5-nitrobenzoate
A847680
Purity:99%
Quantity:500g
Price ($):448.0
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