Cas no 220389-17-3 (Ethyl 4-cyano-2-methylbenzoate)

Ethyl 4-cyano-2-methylbenzoate is a versatile organic compound characterized by its ester and cyano functional groups. Its molecular structure, featuring a benzoate core with a methyl substituent at the 2-position and a cyano group at the 4-position, makes it a valuable intermediate in synthetic organic chemistry. The compound is particularly useful in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals due to its reactivity in nucleophilic substitution and condensation reactions. Its ethyl ester group enhances solubility in organic solvents, facilitating downstream processing. The presence of both electron-withdrawing (cyano) and electron-donating (methyl) groups allows for selective functionalization, enabling diverse synthetic applications.
Ethyl 4-cyano-2-methylbenzoate structure
220389-17-3 structure
Product Name:Ethyl 4-cyano-2-methylbenzoate
CAS No:220389-17-3
MF:C11H11NO2
MW:189.210542917252
CID:1089105
PubChem ID:21717547
Update Time:2025-10-30

Ethyl 4-cyano-2-methylbenzoate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 4-cyano-2-methylbenzoate
    • Ethyl4-cyano-2-methylbenzoate
    • DTXSID90617282
    • 220389-17-3
    • SCHEMBL286232
    • DA-08055
    • SPCFCNSKNBMRGO-UHFFFAOYSA-N
    • 4-cyano-2-methyl-benzoic acid ethyl ester
    • Inchi： 1S/C11H11NO2/c1-3-14-11(13)10-5-4-9(7-12)6-8(10)2/h4-6H,3H2,1-2H3
    • InChI Key： SPCFCNSKNBMRGO-UHFFFAOYSA-N
    • SMILES： O(CC)C(C1C=CC(C#N)=CC=1C)=O

Computed Properties

  • Exact Mass: 189.07903
  • Monoisotopic Mass: 189.078978594g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 253
  • 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: 2.2
  • Topological Polar Surface Area: 50.1?2

Experimental Properties

  • PSA: 50.09

Ethyl 4-cyano-2-methylbenzoate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A019099058-1g
Ethyl 4-cyano-2-methylbenzoate
 220389-17-3 95%
1g
 $426.22 2023-09-02
Chemenu
CM152867-1g
ethyl 4-cyano-2-methylbenzoate
 220389-17-3 95%
1g
 $489 2023-01-09
Crysdot LLC
CD12095157-1g
Ethyl 4-cyano-2-methylbenzoate
 220389-17-3 95+%
1g
 $518 2024-07-24

Ethyl 4-cyano-2-methylbenzoate Related Literature

Additional information on Ethyl 4-cyano-2-methylbenzoate

Ethyl 4-cyano-2-methylbenzoate (CAS No. 220389-17-3): A Versatile Intermediate in Modern Organic Synthesis

In the realm of fine chemicals and pharmaceutical intermediates, Ethyl 4-cyano-2-methylbenzoate (CAS No. 220389-17-3) stands out as a pivotal compound with broad applications. This ester derivative, characterized by its cyano (-CN) and methyl (-CH3) functional groups, is increasingly sought after in research and industrial settings. Its molecular structure, C11H11NO2, offers a unique balance of reactivity and stability, making it indispensable for synthesizing complex molecules.

The growing interest in Ethyl 4-cyano-2-methylbenzoate aligns with trends in green chemistry and sustainable synthesis. Researchers frequently explore its role in catalyzed reactions, such as palladium-mediated cross-couplings or enzymatic transformations, to minimize waste. Searches for "eco-friendly benzoate derivatives" or "high-yield cyanoester synthesis" reflect this demand. The compound’s electron-withdrawing cyano group enhances its utility in Knoevenagel condensations, a hotspot in materials science for designing organic semiconductors.

From a commercial perspective, CAS No. 220389-17-3 is a key building block for agrochemicals and pharmaceutical precursors. Its incorporation into heterocyclic scaffolds addresses queries like "how to modify benzoates for drug discovery." Recent patents highlight its use in anticancer agent prototypes, leveraging the methylbenzoate core for targeted bioactivity. Analytical techniques like HPLC and NMR ensure high purity (>98%), critical for regulatory compliance in sensitive applications.

Innovations in flow chemistry have further amplified the relevance of Ethyl 4-cyano-2-methylbenzoate. Automated platforms optimize its production, reducing energy consumption—a response to searches for "scalable esterification methods." Additionally, its low toxicity profile (as per OECD guidelines) makes it preferable over halogenated analogs, aligning with REACH regulations. The compound’s crystalline form also facilitates storage and handling, a practical advantage for manufacturers.

Looking ahead, CAS No. 220389-17-3 is poised to play a role in next-gen OLED materials and biodegradable polymers. Its dual functionality (ester and nitrile) enables diverse derivatization, answering queries like "benzoates in smart materials." As synthetic methodologies evolve, this compound exemplifies how molecular design meets industrial and environmental priorities—a testament to modern chemistry’s interdisciplinary impact.

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