Cas no 117428-51-0 (Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate)

Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate is a specialized organic compound featuring a benzeneacetate core with chloromethyl and methoxymethylene functional groups. Its α,β-unsaturated ester structure and reactive chloromethyl moiety make it a valuable intermediate in synthetic organic chemistry, particularly for constructing complex molecular frameworks. The compound’s electrophilic sites enable selective modifications, facilitating applications in pharmaceuticals, agrochemicals, and advanced material synthesis. Its stability under controlled conditions ensures reliable handling in laboratory settings. The presence of both electron-withdrawing and electron-donating substituents enhances its versatility in nucleophilic and electrophilic reactions, offering synthetic flexibility for tailored derivatization.
Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate structure
117428-51-0 structure
Product Name:Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate
CAS No:117428-51-0
MF:C12H13ClO3
MW:240.682822942734
MDL:MFCD14635207
CID:1210644
PubChem ID:45108229
Update Time:2025-05-27

Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate Chemical and Physical Properties

Names and Identifiers

    • Methyl (e)-3-methoxy-2-(2-chloromethylphenyl)-2-propenoate
    • CTK5C3218
    • Methyl 2-(2-(1-phenyl-4-piperazinyl)ethylamino)benzoate
    • 2-[2-(4-phenyl-piperazin-1-yl)-ethylamino]-benzoic acid methyl ester
    • methyl 2-[2-(chloromethyl)phenyl]-3-methoxypropenoate
    • methyl (E)-3-methoxy-2-(2-chloromethylphenyl)acrylate
    • Benzoic acid, 2-((2-(4-phenyl-1-piperazinyl)ethyl)amino)-, methyl ester
    • LS-38163
    • methyl 2-(2-chloromethyl phenyl)-3-methoxyacrylate
    • Compound 756-267
    • AC1MHET8
    • AG-G-48012
    • Methyl 2-[2-(1-phenyl4-piperazinyl)-ethylamino]-benzoate
    • (E)-methyl 2-[2-(chloromethyl)phenyl]-3-methoxypropenoate
    • E-methyl 2-(chloromethyl)phenyl-3-methoxy-propenoate
    • (E)-methyl 2-(2-(chloromethyl)phenyl)-3-methoxyacrylate
    • methyl (Z)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate
    • Benzeneacetic acid, 2-(chloromethyl)-alpha-(methoxymethylene)-, methyl ester, (alphaE)-
    • Methyl (alphaE)-2-(chloromethyl)-alpha-(methoxymethylene)benzeneacetate
    • methyl (2Z)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate
    • 117428-51-0
    • SCHEMBL5997796
    • (E)-methyl2-(2-(chloromethyl)phenyl)-3-methoxyacrylate
    • methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate
    • 117428-95-2
    • AKOS015890092
    • A803774
    • Methyl (I+/-E)-2-(chloromethyl)-I+/--(methoxymethylene)benzeneacetate
    • DTXSID201175509
    • METHYL (2E)-2-[2-(CHLOROMETHYL)PHENYL]-3-METHOXYPROP-2-ENOATE
    • Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate
    • MDL: MFCD14635207
    • Inchi: 1S/C12H13ClO3/c1-15-8-11(12(14)16-2)10-6-4-3-5-9(10)7-13/h3-6,8H,7H2,1-2H3/b11-8+
    • InChI Key: QHBMFLGCOYKWJH-DHZHZOJOSA-N
    • SMILES: ClCC1C=CC=CC=1/C(=C\OC)/C(=O)OC

Computed Properties

  • Exact Mass: 240.05500
  • Monoisotopic Mass: 240.0553220g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 5
  • Complexity: 263
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.4
  • Topological Polar Surface Area: 35.5?2

Experimental Properties

  • PSA: 35.53000
  • LogP: 2.58570

Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate Pricemore >>

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Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate Related Literature

Additional information on Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate

Comprehensive Overview of Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate (CAS No. 117428-51-0)

Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate (CAS No. 117428-51-0) is a specialized organic compound widely recognized in the fields of synthetic chemistry and pharmaceutical intermediates. Its unique molecular structure, featuring a chloromethyl group and a methoxymethylene moiety, makes it a valuable building block for synthesizing complex molecules. Researchers and industry professionals frequently search for this compound due to its applications in drug development and agrochemical formulations.

The compound’s benzeneacetate backbone is a key feature that enhances its reactivity and versatility. In recent years, the demand for high-purity intermediates like Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate has surged, driven by advancements in green chemistry and sustainable synthesis. These trends align with global efforts to reduce environmental impact while maintaining efficiency in chemical production.

One of the most common queries related to this compound revolves around its synthetic pathways and reaction mechanisms. Scientists often explore its use in cross-coupling reactions or as a precursor for heterocyclic compounds. Additionally, its stability under various conditions is a topic of interest, particularly for storage and transportation in industrial settings.

Another hot topic is the compound’s role in pharmaceutical research. With the rise of personalized medicine and targeted therapies, intermediates like Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate are critical for developing novel active pharmaceutical ingredients (APIs). Its structural flexibility allows for modifications that can enhance drug efficacy and reduce side effects.

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In conclusion, Methyl (αE)-2-(chloromethyl)-α-(methoxymethylene)benzeneacetate (CAS No. 117428-51-0) is a compound of significant interest in both academic and industrial circles. Its applications span multiple domains, from drug discovery to material science, making it a subject of ongoing research and innovation. By addressing common queries and highlighting its relevance to current trends, this overview aims to serve as a valuable resource for professionals and enthusiasts alike.

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