Cas no 16519-02-1 (diethyl 2-fluoro-2-methyl-propanedioate)

Diethyl 2-fluoro-2-methyl-propanedioate is a fluorinated diester compound with applications in organic synthesis and pharmaceutical intermediates. Its key advantages include its role as a versatile building block for introducing fluorine and methyl groups into target molecules, enhancing reactivity and selectivity in nucleophilic substitution reactions. The presence of both fluorine and ester functionalities allows for further derivatization, making it valuable in the synthesis of fluorinated heterocycles and bioactive compounds. The compound exhibits good stability under standard conditions, facilitating handling and storage. Its structural features contribute to improved metabolic stability in drug development, making it a useful intermediate for medicinal chemistry research.
diethyl 2-fluoro-2-methyl-propanedioate structure
16519-02-1 structure
Product Name:diethyl 2-fluoro-2-methyl-propanedioate
CAS No:16519-02-1
MF:C8H13FO4
MW:192.184826612473
MDL:MFCD03844748
CID:121714
PubChem ID:13061046
Update Time:2025-05-22

diethyl 2-fluoro-2-methyl-propanedioate Chemical and Physical Properties

Names and Identifiers

    • Diethyl 2-fluoro-2-methylmalonate
    • DIETHYL 2-FLUORO-2-METHYL-MALONATE
    • diethyl 2-fluoro-2-methylpropanedioate
    • Propanedioic acid,2-fluoro-2-methyl-, 1,3-diethyl ester
    • 2-fluoro-2-methyl-diethyl malonic ester
    • 2-fluoro-2-methylmalonic acid diethyl ester
    • diethyl 1-fluoro-1-methylmalonate
    • diethyl fluoro(methyl)malonate
    • diethyl methylfluoromalonate
    • ethyl 2-fluoro-2-methyl malonate
    • Propanedioic acid, 2-fluoro-2-methyl-, 1,3-diethyl ester
    • Diethyl fluoro(methyl)propanedioate
    • C8H13FO4
    • diethyl fluoro(methyl)malo nate
    • QMSICYQQZWUMHX-UHFFFAOYSA-N
    • SBB054096
    • 5302AD
    • 2-Methyl-2-fluoromalonic acid diethyl ester
    • diethyl 2-fluoro-2-methyl-propanedioate
    • CS-0151895
    • C73193
    • FT-0693218
    • SCHEMBL4427462
    • MFCD03844748
    • EN300-310222
    • DS-15275
    • 1,3-diethyl 2-fluoro-2-methylpropanedioate
    • DTXSID90516766
    • AKOS022181110
    • 2-fluoro-2-methyl-malonic acid diethyl ester
    • 16519-02-1
    • diethyl2-fluoro-2-methylmalonate
    • 823-243-1
    • MDL: MFCD03844748
    • Inchi: 1S/C8H13FO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3
    • InChI Key: QMSICYQQZWUMHX-UHFFFAOYSA-N
    • SMILES: FC(C(=O)OCC)(C(=O)OCC)C

Computed Properties

  • Exact Mass: 192.08000
  • Monoisotopic Mass: 192.07978705g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 6
  • Complexity: 184
  • 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: 52.6
  • XLogP3: 1.5

Experimental Properties

  • Boiling Point: 74-75°C 7mm
  • PSA: 52.60000
  • LogP: 0.84080

diethyl 2-fluoro-2-methyl-propanedioate Security Information

  • Hazardous Material transportation number:UN 1760
  • Hazard Category Code: 34-36/37/38
  • Safety Instruction: S26
  • Risk Phrases:R34; R36/37/38
  • Safety Term:S26-36/37/39

diethyl 2-fluoro-2-methyl-propanedioate Customs Data

  • HS CODE:2917190090
  • Customs Data:

    China Customs Code:

    2917190090

    Overview:

    2917190090 Other acyclic polycarboxylic 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, Terephthalic acid please specify4-CBAvalue, Terephthalic acid please specifyP-TLacid value, Terephthalic acid please indicate color, Terephthalic acid please indicate moisture

    Summary:

    2917190090 acyclic polycarboxylic 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%

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diethyl 2-fluoro-2-methyl-propanedioate Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:16519-02-1)diethyl 2-fluoro-2-methyl-propanedioate
Order Number:A1070024
Stock Status:in Stock
Quantity:5g/10g/25g
Purity:99%
Pricing Information Last Updated:Thursday, 29 August 2024 18:43
Price ($):386.0/652.0/1273.0

Additional information on diethyl 2-fluoro-2-methyl-propanedioate

Diethyl 2-Fluoro-2-Methyl-Propanedioate: A Comprehensive Overview

Diethyl 2-fluoro-2-methyl-propanedioate, also known by its CAS number 16519-02-1, is a significant compound in the field of organic chemistry. This compound is a derivative of propanedioic acid, where the two hydroxyl groups are replaced by ethoxy groups, and a fluorine atom is introduced at the second carbon. The structure of diethyl 2-fluoro-2-methyl-propanedioate makes it a versatile compound with potential applications in various industries, including pharmaceuticals, agrochemicals, and materials science.

The synthesis of diethyl 2-fluoro-2-methyl-propanedioate involves several steps, starting from the preparation of the corresponding acid. Recent advancements in synthetic chemistry have enabled more efficient and environmentally friendly methods for its production. For instance, researchers have explored the use of microwave-assisted synthesis to accelerate the reaction process while minimizing side reactions. This approach not only enhances yield but also reduces energy consumption, aligning with current sustainability goals in chemical manufacturing.

One of the most promising applications of diethyl 2-fluoro-2-methyl-propanedioate lies in its use as an intermediate in drug discovery. Fluorinated compounds are highly valued in medicinal chemistry due to their unique pharmacokinetic properties. Studies have shown that the fluorine atom in this compound can significantly influence its bioavailability and metabolic stability, making it a valuable building block for developing novel bioactive compounds. Recent research has focused on its role in the synthesis of antiviral agents, where its ability to interact with viral enzymes has shown potential for therapeutic intervention.

In addition to pharmaceutical applications, diethyl 2-fluoro-2-methyl-propanedioate has found utility in agrochemicals. Its ability to act as a precursor for herbicides and insecticides has been explored extensively. For example, researchers have demonstrated that derivatives of this compound can selectively inhibit key enzymes in pests, leading to effective control without significant harm to non-target species. These findings underscore its importance in sustainable agriculture practices.

The chemical properties of diethyl 2-fluoro-2-methyl-propanedioate also make it an interesting candidate for materials science applications. Its structure allows for easy functionalization, enabling the creation of polymers with tailored properties. Recent studies have investigated its use as a monomer in the synthesis of fluoropolymers, which exhibit exceptional thermal stability and chemical resistance. These materials hold promise for use in high-performance applications such as aerospace and electronics.

From a structural perspective, diethyl 2-fluoro-2-methyl-propanedioate exhibits a unique balance between rigidity and flexibility due to its fluorinated substituent and ester groups. This balance contributes to its versatility across different chemical reactions. For instance, the ester groups can undergo nucleophilic acyl substitution reactions, making them amenable to further functionalization. The presence of fluorine further enhances reactivity by introducing electron-withdrawing effects, which can be exploited in various synthetic transformations.

Recent advancements in computational chemistry have also shed light on the electronic properties of diethyl 2-fluoro-2-methyl-propanedioate. Quantum mechanical calculations have revealed that the fluorine atom significantly alters the electronic distribution within the molecule, influencing its reactivity and stability. These insights have been instrumental in designing more efficient synthetic pathways and predicting the behavior of related compounds.

In conclusion, diethyl 2-fluoro-2-methyl-propanedioate stands out as a multifaceted compound with diverse applications across various fields. Its unique structure and chemical properties make it an invaluable tool in modern organic synthesis. As research continues to uncover new potential uses and improve existing methodologies, this compound is poised to play an even greater role in advancing scientific and technological frontiers.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:16519-02-1)diethyl 2-fluoro-2-methyl-propanedioate
A1070024
Purity:99%/99%/99%
Quantity:5g/10g/25g
Price ($):386.0/652.0/1273.0
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