Cas no 39687-95-1 (methyl 2-isocyanoacetate)

Methyl 2-isocyanoacetate is a versatile organic compound primarily used as a building block in synthetic chemistry. Its isocyano and ester functional groups make it valuable for multicomponent reactions, particularly in the synthesis of heterocycles and peptidomimetics. The compound exhibits high reactivity in Ugi and Passerini reactions, enabling efficient construction of complex molecular frameworks. Its stability under standard conditions and compatibility with a range of solvents enhance its utility in laboratory settings. Methyl 2-isocyanoacetate is particularly favored for its ability to introduce both carbonyl and isonitrile functionalities in a single step, streamlining synthetic pathways for pharmaceuticals and agrochemical intermediates.
methyl 2-isocyanoacetate structure
methyl 2-isocyanoacetate structure
Product Name:methyl 2-isocyanoacetate
CAS No:39687-95-1
MF:C4H5NO2
MW:99.0880010128021
MDL:MFCD00000006
CID:55077
PubChem ID:24854350
Update Time:2025-05-22

methyl 2-isocyanoacetate Chemical and Physical Properties

Names and Identifiers

    • Methyl isocyanoacetate
    • Methyl isocyanoacetate, technical grade
    • (2-Oxo-2-methoxyethyl) isocyanide
    • 2-Isocyanoacetic acid methyl ester
    • 2-Oxo-2-methoxyethyl isocyanide
    • Methyl 2-isocyanoacetate
    • Acetic acid, 2-isocyano-, Methyl ester
    • Methyl Isocyanoaceta
    • Isocyanoacetic Acid Methyl Ester
    • Aceticacid, isocyano-, methyl ester (9CI)
    • Methyl a-isocyanoacetate
    • Methylisocyanoacetate
    • Isocyano-acetic acid methyl ester
    • Methyl isocyanoacetate, 95%, tech.
    • methyl-isocyanoacetate
    • Acetic acid,2-isocyano-, methyl ester
    • methyl isocyano-acetate
    • methyl alpha-isocyanoacetate
    • KSC581O3D
    • AB0000948
    • AB1002182
    • M2549
    • InChI=1/C4H5NO2/c1-5-3-4
    • FT-0639566
    • MFCD00000006
    • AKOS015950609
    • EN300-50659
    • NS00057701
    • 39687-95-1
    • GEO-03019
    • A848819
    • GS-0284
    • InChI=1/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H
    • 2-Isocyanoacetic Acid Methyl Ester; Methyl 2-Isocyanoacetate; Methyl alpha-Isocyanoacetate;
    • DB-049465
    • Acetic acid, isocyano-, methyl ester
    • methyl 2-isocyanoacetate
    • MDL: MFCD00000006
    • Inchi: 1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
    • InChI Key: CRXFROMHHBMNAB-UHFFFAOYSA-N
    • SMILES: O(C)C(C[N+]#[C-])=O

Computed Properties

  • Exact Mass: 99.03200
  • Monoisotopic Mass: 99.032
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 7
  • Rotatable Bond Count: 2
  • Complexity: 110
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: -0.5
  • Topological Polar Surface Area: 30.7

Experimental Properties

  • Color/Form: Not available
  • Density: 1.09?g/mL?at 25?°C(lit.)
  • Melting Point: No data available
  • Boiling Point: 75-76?°C/10?mmHg(lit.)
  • Flash Point: Fahrenheit: 183.2 ° f < br / > Celsius: 84 ° C < br / >
  • Refractive Index: n20/D 1.417(lit.)
  • Water Partition Coefficient: Miscible with organic solvents. Slightly miscible with water.
  • PSA: 26.30000
  • LogP: -0.69060
  • Solubility: Not available
  • Vapor Pressure: No data available

methyl 2-isocyanoacetate Security Information

  • Symbol: GHS05 GHS07
  • Prompt:dangerous
  • Signal Word:Danger
  • Hazard Statement: H302 + H312 + H332-H314
  • Warning Statement: P280-P305+P351+P338-P310
  • Hazardous Material transportation number:UN 2922 8/PG 2
  • WGK Germany:3
  • Hazard Category Code: 20/21/22-34
  • Safety Instruction: S26; S36/37/39; S45
  • FLUKA BRAND F CODES:8-9-32-13-19
  • Hazardous Material Identification: C
  • Safety Term:S26;S36/37/39;S45
  • HazardClass:8
  • PackingGroup:II
  • Storage Condition:2-8°C
  • Risk Phrases:R20/21/22; R34

methyl 2-isocyanoacetate Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. 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

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

methyl 2-isocyanoacetate Pricemore >>

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methyl 2-isocyanoacetate Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:39687-95-1)methyl 2-isocyanoacetate
Order Number:A848819
Stock Status:in Stock
Quantity:100g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 07:21
Price ($):301.0

Additional information on methyl 2-isocyanoacetate

Introduction to Methyl 2-Isocyanoacetate (CAS No. 39687-95-1)

Methyl 2-isocyanoacetate, also known by its CAS number 39687-95-1, is a versatile organic compound with significant applications in various fields of chemistry and materials science. This compound, with the molecular formula C4H5NO2, is a derivative of isocyanoacetic acid and has gained attention due to its unique reactivity and potential in advanced chemical synthesis. The compound is characterized by its isocyanate group (-NCO) attached to a methyl ester, making it a valuable intermediate in the synthesis of polymers, pharmaceuticals, and specialty chemicals.

The methyl 2-isocyanoacetate molecule exhibits a combination of nucleophilic and electrophilic reactivity, which makes it an attractive building block for constructing complex molecular architectures. Recent studies have highlighted its role in the development of novel materials, including biodegradable polymers and advanced coatings. For instance, researchers have explored its use in synthesizing polyurethanes with enhanced mechanical properties and environmental compatibility. These findings underscore the importance of methyl 2-isocyanoacetate in sustainable materials science.

In the pharmaceutical industry, methyl 2-isocyanoacetate has been employed as an intermediate in the synthesis of bioactive compounds. Its ability to undergo various transformations, such as nucleophilic additions and cyclizations, has facilitated the creation of drug candidates with potential therapeutic applications. For example, recent studies have demonstrated its utility in the development of inhibitors for enzymes involved in cancer progression. These advancements highlight the compound's significance in drug discovery and development.

The synthesis of methyl 2-isocyanoacetate typically involves multi-step processes that require precise control over reaction conditions to ensure high purity and yield. One common approach involves the reaction of isocyanic acid derivatives with appropriate esters or acids, followed by purification techniques such as distillation or chromatography. The optimization of these processes has been a focus of recent research efforts, driven by the need for scalable and cost-effective production methods.

From an environmental perspective, the handling and disposal of methyl 2-isocyanoacetate must adhere to established safety protocols to minimize ecological impact. Its reactivity necessitates careful storage and handling to prevent unwanted reactions or exposure risks. Researchers have also explored methods to improve the sustainability of its production, including the use of renewable feedstocks and energy-efficient synthesis pathways.

In conclusion, methyl 2-isocyanoacetate (CAS No. 39687-95-1) stands as a critical compound in modern chemistry, offering diverse applications across multiple industries. Its unique chemical properties and versatility make it an essential tool for scientists and engineers working on cutting-edge materials and pharmaceuticals. As research continues to uncover new potential uses for this compound, its role in advancing technological innovation is expected to grow significantly.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:39687-95-1)methyl 2-isocyanoacetate
A848819
Purity:99%
Quantity:100g
Price ($):301.0
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