Cas no 114312-57-1 (Ethyl 3-fluoro-2-methylbenzoate)
Ethyl 3-fluoro-2-methylbenzoate Chemical and Physical Properties
Names and Identifiers
-
- Ethyl 3-fluoro-2-methylbenzoate
- BENZOIC ACID,3-FLUORO-2-METHYL-,ETHYL ESTER
- 3-Fluoro-2-methylbenzoic acid ethyl ester
- Benzoic acid, 3-fluoro-2-methyl-, ethyl ester
- Ethyl3-Fluoro-2-methylbenzoate
- CYBRUQHZUVUAHN-UHFFFAOYSA-N
- 2373AA
- TRA0160392
- SY020037
- AK109872
- TL80090111
- ST24046954
-
- MDL: MFCD06204676
- Inchi: 1S/C10H11FO2/c1-3-13-10(12)8-5-4-6-9(11)7(8)2/h4-6H,3H2,1-2H3
- InChI Key: CYBRUQHZUVUAHN-UHFFFAOYSA-N
- SMILES: FC1=CC=CC(C(=O)OCC)=C1C
Computed Properties
- Exact Mass: 182.07400
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 182
- Topological Polar Surface Area: 26.3
Experimental Properties
- PSA: 26.30000
- LogP: 2.31080
Ethyl 3-fluoro-2-methylbenzoate Security Information
- Signal Word:Warning
- Hazard Statement: H302-H315-H319-H335
- Warning Statement: P261-P305+P351+P338
- Storage Condition:Sealed in dry,Room Temperature
Ethyl 3-fluoro-2-methylbenzoate Customs Data
- HS CODE:2916399090
- Customs Data:
China Customs Code:
2916399090Overview:
2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%
Declaration elements:
Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly
Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
Ethyl 3-fluoro-2-methylbenzoate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Alichem | A019098222-5g |
Ethyl 3-fluoro-2-methylbenzoate |
114312-57-1 | 98% | 5g |
$189.00 | 2023-09-04 | |
| Alichem | A019098222-10g |
Ethyl 3-fluoro-2-methylbenzoate |
114312-57-1 | 98% | 10g |
$309.52 | 2023-09-04 | |
| Alichem | A019098222-25g |
Ethyl 3-fluoro-2-methylbenzoate |
114312-57-1 | 98% | 25g |
$707.02 | 2023-09-04 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | B-OJ145-200mg |
Ethyl 3-fluoro-2-methylbenzoate |
114312-57-1 | 98% | 200mg |
130.0CNY | 2021-07-10 | |
| Apollo Scientific | PC201026-1g |
Ethyl 3-fluoro-2-methylbenzoate |
114312-57-1 | 98+% | 1g |
£15.00 | 2025-02-21 | |
| Apollo Scientific | PC201026-5g |
Ethyl 3-fluoro-2-methylbenzoate |
114312-57-1 | 98+% | 5g |
£61.00 | 2025-02-21 | |
| Apollo Scientific | PC201026-10g |
Ethyl 3-fluoro-2-methylbenzoate |
114312-57-1 | 98% | 10g |
£276.00 | 2023-08-31 | |
| TRC | E937240-50mg |
Ethyl 3-Fluoro-2-methylbenzoate |
114312-57-1 | 50mg |
$ 50.00 | 2022-06-05 | ||
| TRC | E937240-100mg |
Ethyl 3-Fluoro-2-methylbenzoate |
114312-57-1 | 100mg |
$ 65.00 | 2022-06-05 | ||
| TRC | E937240-500mg |
Ethyl 3-Fluoro-2-methylbenzoate |
114312-57-1 | 500mg |
$ 95.00 | 2022-06-05 |
Ethyl 3-fluoro-2-methylbenzoate Related Literature
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
Additional information on Ethyl 3-fluoro-2-methylbenzoate
Ethyl 3-fluoro-2-methylbenzoate (CAS No. 114312-57-1): A Key Intermediate in Modern Pharmaceutical Synthesis
Ethyl 3-fluoro-2-methylbenzoate, identified by its Chemical Abstracts Service (CAS) number 114312-57-1, is a significant compound in the realm of pharmaceutical chemistry. This ester derivative of benzoic acid features a fluorine substituent at the third position and a methyl group at the second position, making it a versatile intermediate in the synthesis of various biologically active molecules. The unique structural attributes of this compound contribute to its utility in developing novel therapeutic agents, particularly in the treatment of neurological and inflammatory disorders.
The incorporation of a fluorine atom into the aromatic ring enhances the metabolic stability and binding affinity of drug candidates. Fluorinated aromatic compounds are widely recognized for their ability to modulate enzyme activity and receptor interactions, which is crucial for achieving high efficacy with minimal side effects. Ethyl 3-fluoro-2-methylbenzoate exemplifies this trend, as it serves as a precursor for synthesizing fluorinated analogs of existing drugs and entirely new molecules targeting specific disease pathways.
In recent years, there has been a surge in research focusing on fluorinated benzoates due to their potential applications in medicinal chemistry. For instance, studies have demonstrated that derivatives of ethyl 3-fluoro-2-methylbenzoate exhibit promising anti-inflammatory properties by inhibiting key pro-inflammatory cytokines. The fluorine atom's electron-withdrawing effect can enhance the lipophilicity of the molecule, improving its ability to cross biological membranes and reach target sites efficiently. This has led to investigations into its role in developing treatments for conditions such as rheumatoid arthritis and chronic inflammation.
The pharmaceutical industry has also explored ethyl 3-fluoro-2-methylbenzoate as a building block for central nervous system (CNS) drugs. The benzoate moiety is known to interact with GABAergic receptors, which are critical for regulating neuronal excitability. By introducing fluorine and methyl groups, researchers can fine-tune the pharmacokinetic and pharmacodynamic profiles of these compounds. Preliminary findings suggest that certain fluorinated benzoates derived from this intermediate may offer novel therapeutic approaches for neurodegenerative diseases like Alzheimer's and Parkinson's.
Synthetic methodologies for ethyl 3-fluoro-2-methylbenzoate have been refined to ensure high yield and purity, meeting the stringent requirements of industrial-scale production. Common synthetic routes involve the esterification of 3-fluoromethyl salicylic acid or the reaction of 3-fluorobenzoic acid with isobutyl alcohol under acidic conditions. Advances in catalytic processes have further optimized these reactions, reducing waste and energy consumption while maintaining high selectivity.
The chemical properties of ethyl 3-fluoro-2-methylbenzoate make it an attractive candidate for further derivatization. Researchers have synthesized various analogs by modifying other functional groups or introducing additional substituents. These derivatives often exhibit enhanced biological activity or improved pharmacokinetic profiles compared to their parent compound. For example, conjugating this benzoate derivative with biomolecules like peptides or nucleotides has opened new avenues for targeted drug delivery systems.
The growing interest in fluorinated compounds has also spurred innovation in analytical techniques for characterizing ethyl 3-fluoro-2-methylbenzoate. High-resolution mass spectrometry (HRMS), nuclear magnetic resonance (NMR) spectroscopy, and X-ray crystallography are routinely employed to confirm molecular structure and purity. These tools are essential for ensuring that pharmaceutical intermediates meet regulatory standards before advancing to clinical trials.
Ethical considerations and environmental impact assessments are increasingly integral to the development of new chemical entities like ethyl 3-fluoro-2-methylbenzoate. Sustainable synthetic routes that minimize hazardous waste are prioritized, aligning with global efforts to promote green chemistry. Additionally, researchers are exploring biodegradable alternatives to traditional solvents used in pharmaceutical synthesis, further reducing the ecological footprint of drug development processes.
The future prospects for ethyl 3-fluoro strong>)-2-methylbenzoate are bright, with ongoing research uncovering new applications across multiple therapeutic areas. Collaborative efforts between academia and industry are driving innovation, leading to more efficient synthetic strategies and novel drug candidates derived from this versatile intermediate. As our understanding of molecular interactions continues to evolve, compounds like ethyl 3-fluoro -2-methylbenzot ate will remain at the forefront of pharmaceutical discovery.
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