Cas no 1804913-76-5 (Methyl 4-cyano-2-formyl-5-methylbenzoate)
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 | A015011911-1g |
Methyl 4-cyano-2-formyl-5-methylbenzoate |
1804913-76-5 | 97% | 1g |
1,445.30 USD | 2021-05-31 |
Methyl 4-cyano-2-formyl-5-methylbenzoate Related Literature
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
-
Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
-
Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
-
Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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.
1804913-76-5 (Methyl 4-cyano-2-formyl-5-methylbenzoate) Related Products
- 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
- 1444113-98-7(N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide)
- 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
- 941977-17-9(N'-(3-chloro-2-methylphenyl)-N-2-(dimethylamino)-2-(naphthalen-1-yl)ethylethanediamide)
- 2138166-62-6(2,2-Difluoro-3-[methyl(2-methylbutyl)amino]propanoic acid)
- 89640-58-4(2-Iodo-4-nitrophenylhydrazine)
- 1449132-38-0(3-Fluoro-5-(2-fluoro-5-methylbenzylcarbamoyl)benzeneboronic acid)
- 2034271-14-0(2-(1H-indol-3-yl)-N-{[6-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}acetamide)