Cas no 136564-76-6 (Ethyl 2-Methyl-4,4,4-trifluorobutyrate)
Ethyl 2-Methyl-4,4,4-trifluorobutyrate Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,4,4,4-trifluoro-2-methyl-, ethyl ester
- Ethyl 2-methyl-4,4,4-trifluorobutyrate
- DTXSID50929479
- CS-0324352
- ethyl-2-methyl-4,4,4-trifluorobutyrate
- MFCD00190636
- SCHEMBL7767166
- FT-0777932
- ETHYL4,4,4-TRIFLUORO-2-METHYLBUTANOATE
- 136564-76-6
- FT-0625967
- A929252
- Butanoic acid, 4,4,4-trifluoro-2-methyl-, ethyl ester
- ethyl 4,4,4-trifluoro-2-methylbutanoate
- ethyl 4,4,4-trifluoro-2-methylbutyrate
- Butanoic acid,4,4,4-trifluoro-2-methyl-,ethyl ester
- 143484-00-8
- ETHYL2-METHYL-4,4,4-TRIFLUOROBUTYRATE
- AKOS006230005
- Ethyl 2-Methyl-4,4,4-trifluorobutyrate
-
- Inchi： 1S/C7H11F3O2/c1-3-12-6(11)5(2)4-7(8,9)10/h5H,3-4H2,1-2H3
- InChI Key： ANNZGOFOWCNVBU-UHFFFAOYSA-N
- SMILES： FC(CC(C(=O)OCC)C)(F)F
Computed Properties
- Exact Mass: 184.07100
- Monoisotopic Mass: 184.07111408g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 153
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 2.5
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Color/Form: liquid
- Boiling Point: 142 °C
- PSA: 26.30000
- LogP: 2.13800
- Solubility: Not determined
Ethyl 2-Methyl-4,4,4-trifluorobutyrate Security Information
- Hazard Statement： Flammable
- Hazard Category Code： 36/37/38
- Safety Instruction： S26-S36/37/39
-
Hazardous Material Identification：
- Risk Phrases：R36/37/38
- HazardClass：IRRITANT, FLAMMABLE
Ethyl 2-Methyl-4,4,4-trifluorobutyrate Customs Data
- HS CODE：2915900090
- Customs Data：
China Customs Code:
2915900090Overview:
2915900090. Other saturated acyclic monocarboxylic acids and their anhydrides(Acyl halide\Peroxygenation)Chemicals\Peroxy acid and its halogenation\nitrification\sulfonation\Nitrosative derivative. VAT:17.0%. Tax refund rate:9.0%. Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods). MFN tariff:5.5%. general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Regulatory conditions:
A.Customs clearance form for Inbound Goods
B.Customs clearance form for outbound goodsInspection and quarantine category:
R.Sanitary supervision and inspection of imported food
S.Sanitary supervision and inspection of exported food
M.Import commodity inspection
N.Export commodity inspectionSummary:
2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%
Ethyl 2-Methyl-4,4,4-trifluorobutyrate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | E937805-10mg |
Ethyl 2-Methyl-4,4,4-trifluorobutyrate |
136564-76-6 | 10mg |
$ 50.00 | 2022-06-05 | ||
| TRC | E937805-50mg |
Ethyl 2-Methyl-4,4,4-trifluorobutyrate |
136564-76-6 | 50mg |
$ 65.00 | 2022-06-05 | ||
| TRC | E937805-100mg |
Ethyl 2-Methyl-4,4,4-trifluorobutyrate |
136564-76-6 | 100mg |
$ 80.00 | 2022-06-05 |
Ethyl 2-Methyl-4,4,4-trifluorobutyrate Related Literature
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
-
Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
Additional information on Ethyl 2-Methyl-4,4,4-trifluorobutyrate
Ethyl 2-Methyl-4,4,4-trifluorobutyrate (CAS No. 136564-76-6): A Comprehensive Overview
Ethyl 2-Methyl-4,4,4-trifluorobutyrate (CAS No. 136564-76-6) is a fluorinated ester compound that has garnered significant attention in the chemical and pharmaceutical industries due to its unique structural properties and potential applications. This compound belongs to the class of fluorinated carboxylic esters, which are known for their broad utility in synthetic chemistry, agrochemicals, and pharmaceuticals.
The molecular structure of Ethyl 2-Methyl-4,4,4-trifluorobutyrate features a branched chain with three fluorine atoms substituting the terminal carbon atom of the butyric acid backbone. This fluorination introduces a high degree of electronic and steric effects, making the compound a versatile intermediate in organic synthesis. The presence of the ester functional group further enhances its reactivity, allowing for various transformations such as nucleophilic addition and condensation reactions.
In recent years, the demand for fluorinated compounds has surged due to their enhanced metabolic stability and bioavailability in drug development. Ethyl 2-Methyl-4,4,4-trifluorobutyrate has been explored as a key intermediate in the synthesis of fluorinated pharmaceuticals. Its ability to undergo regioselective reactions makes it particularly valuable in constructing complex molecular architectures required for drug candidates.
One of the most promising applications of Ethyl 2-Methyl-4,4,4-trifluorobutyrate is in the development of agrochemicals. Fluorinated compounds often exhibit improved resistance to degradation and enhanced efficacy against pests and diseases. Researchers have utilized this compound to synthesize novel insecticides and herbicides that offer greater selectivity and lower environmental impact compared to traditional chemical agents.
The synthesis of Ethyl 2-Methyl-4,4,4-trifluorobutyrate typically involves the esterification of 2-methyl-3 trifluoropropionic acid with ethanol under acidic conditions. This reaction can be optimized using various catalysts to improve yield and purity. The use of solid acid catalysts has been particularly effective in achieving high selectivity and minimizing side reactions.
Recent advancements in green chemistry have also influenced the production methods of Ethyl 2-Methyl-4,4,4-trifluorobutyrate. Researchers are exploring solvent-free reactions and biocatalytic approaches to reduce environmental impact. These sustainable methods not only improve the ecological footprint but also enhance cost efficiency by reducing waste generation.
The pharmacological potential of Ethyl 2-Methyl-4,4,4-trifluorobutyrate has been investigated in several preclinical studies. Its structural features suggest that it may interact with biological targets in unique ways, making it a candidate for developing new therapeutic agents. For instance, its fluorinated backbone could mimic natural biomolecules or modulate enzyme activity, offering new avenues for drug discovery.
In conclusion, Ethyl 2-Methyl-4,4,4-trifluorobutyrate (CAS No. 136564-76-6) is a multifaceted compound with significant applications in pharmaceuticals and agrochemicals. Its unique structural properties and reactivity make it a valuable intermediate in synthetic chemistry. As research continues to uncover new uses for fluorinated compounds, the importance of Ethyl 2-Methyl-4,4,4-trifluorobutyrate is expected to grow further.
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