Cas no 1807293-91-9 (Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate)

Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate is a versatile benzoate ester derivative featuring both cyano and hydroxymethyl functional groups. Its molecular structure, incorporating an ethyl ester moiety, enhances solubility in organic solvents, making it suitable for synthetic applications. The presence of the hydroxymethyl group allows for further functionalization, while the cyano group contributes to reactivity in nucleophilic addition or cyclization reactions. This compound is particularly valuable as an intermediate in pharmaceutical and agrochemical synthesis, where its balanced polarity and stability facilitate controlled transformations. Its well-defined structure ensures reproducibility in complex multi-step syntheses, offering utility in fine chemical and material science research.
Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate structure
1807293-91-9 structure
Product Name:Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate
CAS No:1807293-91-9
MF:C12H13NO3
MW:219.236523389816
CID:4789381
Update Time:2025-06-10

Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate
    • Inchi: 1S/C12H13NO3/c1-3-16-12(15)11-5-10(7-14)8(2)4-9(11)6-13/h4-5,14H,3,7H2,1-2H3
    • InChI Key: MTGHNNCDKZTWJX-UHFFFAOYSA-N
    • SMILES: O(CC)C(C1C(C#N)=CC(C)=C(CO)C=1)=O

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 294
  • XLogP3: 1.3
  • Topological Polar Surface Area: 70.3

Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A010010860-250mg
Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate
1807293-91-9 97%
250mg
$484.80 2023-09-03
Alichem
A010010860-500mg
Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate
1807293-91-9 97%
500mg
$823.15 2023-09-03
Alichem
A010010860-1g
Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate
1807293-91-9 97%
1g
$1549.60 2023-09-03

Additional information on Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate

Comprehensive Overview of Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate (CAS No. 1807293-91-9)

Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate (CAS No. 1807293-91-9) is a specialized organic compound that has garnered significant attention in the fields of pharmaceuticals, agrochemicals, and fine chemical synthesis. This ester derivative, characterized by its cyano and hydroxymethyl functional groups, serves as a versatile intermediate in the synthesis of complex molecules. Its unique structural features make it a valuable building block for researchers exploring novel drug candidates and bioactive compounds.

The compound's CAS number 1807293-91-9 is a critical identifier for regulatory and sourcing purposes, ensuring precise communication across global supply chains. In recent years, the demand for high-purity intermediates like Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate has surged, driven by advancements in precision medicine and green chemistry. Researchers are particularly interested in its potential applications in catalysis and asymmetric synthesis, where its functional groups can be leveraged to achieve high selectivity and yield.

One of the most frequently searched questions related to this compound is: "What are the synthetic routes for Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate?" The answer lies in multi-step organic transformations, often starting from readily available precursors like 4-methylsalicylaldehyde. Key steps include cyanation, esterification, and hydroxymethylation, with careful optimization required to minimize byproducts. Another trending topic is its role in photocatalysis, where its electron-withdrawing cyano group enhances reactivity under light-induced conditions.

From an industrial perspective, Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate aligns with the growing emphasis on sustainable chemistry. Its synthesis can be adapted to solvent-free or water-based protocols, reducing environmental impact. Analytical techniques such as HPLC and NMR are essential for quality control, ensuring compliance with stringent pharmaceutical-grade standards. The compound's stability under various pH conditions also makes it suitable for formulation development.

In the context of drug discovery, this benzoate derivative has shown promise as a precursor for kinase inhibitors and antimicrobial agents. Its hydroxymethyl moiety allows for further derivatization, enabling the creation of libraries for high-throughput screening. Recent publications highlight its utility in constructing heterocyclic scaffolds, a hot topic in medicinal chemistry forums. Additionally, its lipophilicity parameters are frequently analyzed to predict bioavailability in early-stage research.

The safety profile of CAS 1807293-91-9 is another area of interest. While not classified as hazardous under standard regulations, proper handling with PPE is recommended due to potential irritant properties. Storage guidelines typically suggest anhydrous conditions and protection from light to maintain stability. These precautions align with broader industry trends toward responsible chemical management.

As the scientific community continues to explore structure-activity relationships, Ethyl 2-cyano-5-hydroxymethyl-4-methylbenzoate remains a compound of significant potential. Its combination of reactivity and modifiability positions it as a key player in the development of next-generation therapeutic agents and specialty chemicals. Future research directions may focus on its enantioselective synthesis or incorporation into biodegradable materials, addressing contemporary challenges in circular economy initiatives.

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