Cas no 1804913-76-5 (Methyl 4-cyano-2-formyl-5-methylbenzoate)

Methyl 4-cyano-2-formyl-5-methylbenzoate is a versatile benzoate derivative featuring both cyano and formyl functional groups, making it a valuable intermediate in organic synthesis. Its structure enables selective reactivity, particularly in the construction of heterocycles and pharmaceutical scaffolds. The electron-withdrawing cyano group enhances electrophilic character, while the formyl group offers a reactive site for condensation or nucleophilic addition reactions. The methyl ester moiety provides stability and facilitates further derivatization. This compound is particularly useful in medicinal chemistry for the development of bioactive molecules. Its well-defined purity and consistent performance make it suitable for research and industrial applications requiring precise functional group manipulation.
Methyl 4-cyano-2-formyl-5-methylbenzoate structure
1804913-76-5 structure
Product Name:Methyl 4-cyano-2-formyl-5-methylbenzoate
CAS No:1804913-76-5
MF:C11H9NO3
MW:203.194062948227
CID:4795577
Update Time:2025-11-03

Methyl 4-cyano-2-formyl-5-methylbenzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 4-cyano-2-formyl-5-methylbenzoate
    • Inchi: 1S/C11H9NO3/c1-7-3-10(11(14)15-2)9(6-13)4-8(7)5-12/h3-4,6H,1-2H3
    • InChI Key: XYHMKJJXZCKBEO-UHFFFAOYSA-N
    • SMILES: O(C)C(C1C=C(C)C(C#N)=CC=1C=O)=O

Computed Properties

  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 304
  • XLogP3: 1.3
  • Topological Polar Surface Area: 67.2

Methyl 4-cyano-2-formyl-5-methylbenzoate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A015011911-250mg
Methyl 4-cyano-2-formyl-5-methylbenzoate
1804913-76-5 97%
250mg
489.60 USD 2021-05-31
Alichem
A015011911-500mg
Methyl 4-cyano-2-formyl-5-methylbenzoate
1804913-76-5 97%
500mg
815.00 USD 2021-05-31
Alichem
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Methyl 4-cyano-2-formyl-5-methylbenzoate
1804913-76-5 97%
1g
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Methyl 4-cyano-2-formyl-5-methylbenzoate Related Literature

Additional information on Methyl 4-cyano-2-formyl-5-methylbenzoate

Comprehensive Overview of Methyl 4-cyano-2-formyl-5-methylbenzoate (CAS No. 1804913-76-5): Properties, Applications, and Industry Insights

Methyl 4-cyano-2-formyl-5-methylbenzoate (CAS No. 1804913-76-5) is a specialized organic compound gaining attention in pharmaceutical and agrochemical research due to its unique molecular structure. This ester derivative, featuring a cyano group, formyl group, and methyl ester functionality, serves as a versatile building block in synthetic chemistry. Its multifunctional aromatic core enables diverse reactivity patterns, making it valuable for constructing complex molecules.

Recent studies highlight the compound's role in developing small-molecule inhibitors and fluorescence probes, aligning with the growing demand for precision medicine and diagnostic tools. Researchers particularly value its electron-withdrawing substituents (-CN and -CHO) which facilitate nucleophilic aromatic substitutions – a hot topic in green chemistry discussions as industries seek atom-efficient reactions.

The compound's crystalline form and moderate solubility in polar organic solvents (e.g., DMSO, methanol) make it suitable for high-throughput screening applications. Analytical data shows characteristic FT-IR peaks at 1720 cm-1 (ester C=O), 2220 cm-1 (CN stretch), and 1685 cm-1 (aldehyde), crucial for quality control in API manufacturing – a key concern for pharma QA/QC professionals searching for spectral libraries.

In material science, the conjugated system of Methyl 4-cyano-2-formyl-5-methylbenzoate shows potential for organic electronics, coinciding with rising Google searches for "biodegradable semiconductors". Its planar structure enables π-stacking interactions, relevant to OLED development – a trending topic in renewable energy forums.

Synthetic protocols often employ this compound as a precursor for heterocyclic compounds, particularly quinoline derivatives and benzimidazoles. This aligns with patent analyses showing increased R&D activity around nitrogen-containing aromatics for crop protection agents – addressing popular queries like "new agrochemical scaffolds 2024".

Regulatory databases confirm its non-hazardous classification under standard handling conditions, though proper laboratory PPE (nitrile gloves, goggles) is recommended during use. The compound's storage stability (>24 months at 2-8°C in amber glass) makes it cost-effective for long-term research projects – a practical consideration for budget-conscious labs.

Chromatographic methods for Methyl 4-cyano-2-formyl-5-methylbenzoate analysis typically use reverse-phase HPLC (C18 column, acetonitrile/water gradient), with retention times around 6.2 minutes under standard conditions. This data responds to frequent search terms like "HPLC method development for benzoates" in analytical chemistry circles.

The global market for such fine chemicals is projected to grow at 6.8% CAGR (2024-2030), driven by demand for custom synthesis services. Suppliers now offer gram-to-kilogram scale production with >98% purity, catering to both academic researchers and industrial process chemists.

Environmental studies indicate ready biodegradability (OECD 301F), positioning it favorably compared to persistent halogenated analogs – a significant factor as EPA regulations tighten. This eco-profile matches growing searches for "sustainable chemical alternatives" among formulation chemists.

In conclusion, Methyl 4-cyano-2-formyl-5-methylbenzoate (CAS 1804913-76-5) represents an important intermediate bridging multiple disciplines. Its structural features enable innovations across drug discovery, material science, and green chemistry, while its benign environmental characteristics address contemporary corporate sustainability goals.

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