Cas no 854532-00-6 (5-fluoro-4-methyl-2-nitrobenzonitrile)
5-fluoro-4-methyl-2-nitrobenzonitrile Chemical and Physical Properties
Names and Identifiers
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- BENZONITRILE, 5-FLUORO-4-METHYL-2-NITRO-
- 5-fluoro-4-methyl-2-nitrobenzonitrile
- 854532-00-6
- SCHEMBL5281459
- EJB53200
- EN300-181646
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- Inchi: 1S/C8H5FN2O2/c1-5-2-8(11(12)13)6(4-10)3-7(5)9/h2-3H,1H3
- InChI Key: MDBVXIJKYDQOPN-UHFFFAOYSA-N
- SMILES: C(#N)C1=CC(F)=C(C)C=C1[N+]([O-])=O
Computed Properties
- Exact Mass: 180.03350557Da
- Monoisotopic Mass: 180.03350557Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 255
- 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: 1.9
- Topological Polar Surface Area: 69.6?2
5-fluoro-4-methyl-2-nitrobenzonitrile Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | B440915-10mg |
5-fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 10mg |
$ 50.00 | 2022-06-07 | ||
| TRC | B440915-50mg |
5-fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 50mg |
$ 185.00 | 2022-06-07 | ||
| TRC | B440915-100mg |
5-fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 100mg |
$ 295.00 | 2022-06-07 | ||
| Alichem | A010009376-250mg |
5-Fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 97% | 250mg |
$499.20 | 2023-08-31 | |
| Alichem | A010009376-500mg |
5-Fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 97% | 500mg |
$806.85 | 2023-08-31 | |
| Alichem | A010009376-1g |
5-Fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 97% | 1g |
$1504.90 | 2023-08-31 | |
| A2B Chem LLC | AW11329-50mg |
5-fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 95% | 50mg |
$224.00 | 2024-04-19 | |
| A2B Chem LLC | AW11329-100mg |
5-fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 95% | 100mg |
$318.00 | 2024-04-19 | |
| A2B Chem LLC | AW11329-250mg |
5-fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 95% | 250mg |
$439.00 | 2024-04-19 | |
| A2B Chem LLC | AW11329-500mg |
5-fluoro-4-methyl-2-nitrobenzonitrile |
854532-00-6 | 95% | 500mg |
$668.00 | 2024-04-19 |
5-fluoro-4-methyl-2-nitrobenzonitrile Related Literature
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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
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
Additional information on 5-fluoro-4-methyl-2-nitrobenzonitrile
Comprehensive Overview of 5-Fluoro-4-methyl-2-nitrobenzonitrile (CAS No. 854532-00-6): Properties, Applications, and Industry Insights
5-Fluoro-4-methyl-2-nitrobenzonitrile (CAS No. 854532-00-6) is a fluorinated aromatic compound with a nitrile functional group, widely recognized for its versatility in pharmaceutical and agrochemical research. The molecular structure combines a fluoro substituent, a methyl group, and a nitro moiety, making it a valuable intermediate in synthetic chemistry. Its CAS registry number, 854532-00-6, ensures precise identification in global chemical databases, aligning with compliance standards.
In recent years, the demand for fluorinated compounds like 5-fluoro-4-methyl-2-nitrobenzonitrile has surged due to their role in developing active pharmaceutical ingredients (APIs). Researchers highlight its utility in drug discovery, particularly for kinase inhibitors and anticancer agents, addressing trending queries such as "fluorine in medicinal chemistry" or "nitrile-containing drug intermediates." The compound’s electron-withdrawing properties enhance binding affinity, a hotspot in AI-driven molecular design discussions.
From a synthetic perspective, 5-fluoro-4-methyl-2-nitrobenzonitrile serves as a precursor for heterocyclic scaffolds, a topic frequently searched in academic forums. Its nitro group allows facile reduction to amines, while the cyano group enables cyclization reactions—key to constructing pyrimidines and triazoles. Industry reports correlate its use with green chemistry trends, emphasizing catalytic methods to minimize waste.
Analytical characterization of CAS No. 854532-00-6 typically involves HPLC, NMR, and mass spectrometry, ensuring purity for high-throughput screening. Environmental and safety profiles are rigorously evaluated, responding to queries like "benzonitrile derivatives toxicity". Notably, its low bioaccumulation potential aligns with sustainable chemistry goals, a recurring theme in ESG-focused research.
Market analysts project growth for 5-fluoro-4-methyl-2-nitrobenzonitrile, driven by personalized medicine and crop protection innovations. Patent filings reveal applications in OLED materials and liquid crystals, tapping into the electronics sector. This dual-industry relevance addresses search trends like "nitrobenzonitrile in materials science", enhancing SEO visibility.
In conclusion, CAS No. 854532-00-6 exemplifies the intersection of pharmaceutical and materials science, with its multifunctional groups enabling diverse applications. As AI-powered platforms like ChatGPT and AlphaFold accelerate molecular modeling, compounds such as 5-fluoro-4-methyl-2-nitrobenzonitrile will remain pivotal in next-gen R&D.
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