Cas no 36750-88-6 (1,2-Propanedione,3,3,3-trifluoro-1-phenyl-)
1,2-Propanedione,3,3,3-trifluoro-1-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Propanedione,3,3,3-trifluoro-1-phenyl-
- 3,3,3-TRIFLUORO-1-PHENYLPROPANE-1,2-DIONE
- 1,1,1-triflouro-3-phenyl-2,3-dione
- 1-phenyl-3,3,3-trifluoro-1,2-propanedione
- 3,3,3-trifluoro-1-phenyl-1,2-propanedione
- UXHRDSOEZXQJIO-UHFFFAOYSA-N
- SCHEMBL1436220
- 36750-88-6
- DTXSID50381750
- CHEMBL104777
-
- MDL: MFCD11055252
- Inchi: 1S/C9H5F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5H
- InChI Key: UXHRDSOEZXQJIO-UHFFFAOYSA-N
- SMILES: FC(C(C(C1C=CC=CC=1)=O)=O)(F)F
Computed Properties
- Exact Mass: 202.02400
- Monoisotopic Mass: 202.02416388g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 239
- 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: 2.4
- Topological Polar Surface Area: 34.1?2
Experimental Properties
- PSA: 34.14000
- LogP: 2.00070
1,2-Propanedione,3,3,3-trifluoro-1-phenyl- Customs Data
- HS CODE:2914700090
- Customs Data:
China Customs Code:
2914700090Overview:
2914700090 Halogenation of other ketones and quinones\Sulfonated derivative(Including nitrated and nitrosative derivatives). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%
Declaration elements:
Product Name, component content, use to, Acetone declared packaging
Summary:
HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%
1,2-Propanedione,3,3,3-trifluoro-1-phenyl- Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| eNovation Chemicals LLC | K61674-1g |
3,3,3-Trifluoro-1-phenylpropane-1,2-dione |
36750-88-6 | 95% | 1g |
$785 | 2024-06-09 | |
| eNovation Chemicals LLC | K61674-5g |
3,3,3-Trifluoro-1-phenylpropane-1,2-dione |
36750-88-6 | 95% | 5g |
$1385 | 2024-06-09 | |
| eNovation Chemicals LLC | K61674-10g |
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36750-88-6 | 95% | 10g |
$1985 | 2024-06-09 | |
| eNovation Chemicals LLC | K61674-5g |
3,3,3-Trifluoro-1-phenylpropane-1,2-dione |
36750-88-6 | 95% | 5g |
$1385 | 2025-02-18 | |
| eNovation Chemicals LLC | K61674-1g |
3,3,3-Trifluoro-1-phenylpropane-1,2-dione |
36750-88-6 | 95% | 1g |
$785 | 2025-02-18 | |
| eNovation Chemicals LLC | K61674-10g |
3,3,3-Trifluoro-1-phenylpropane-1,2-dione |
36750-88-6 | 95% | 10g |
$1985 | 2025-02-18 | |
| 1PlusChem | 1P00BZZC-100mg |
3,3,3-Trifluoro-1-phenylpropane-1,2-dione |
36750-88-6 | 97% | 100mg |
$125.00 | 2024-05-04 | |
| A2B Chem LLC | AF59048-100mg |
3,3,3-Trifluoro-1-phenylpropane-1,2-dione |
36750-88-6 | 97% | 100mg |
$95.00 | 2024-04-20 | |
| eNovation Chemicals LLC | K61674-10g |
3,3,3-Trifluoro-1-phenylpropane-1,2-dione |
36750-88-6 | 95% | 10g |
$1985 | 2025-03-03 | |
| eNovation Chemicals LLC | K61674-5g |
3,3,3-Trifluoro-1-phenylpropane-1,2-dione |
36750-88-6 | 95% | 5g |
$1385 | 2025-03-03 |
1,2-Propanedione,3,3,3-trifluoro-1-phenyl- Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
Additional information on 1,2-Propanedione,3,3,3-trifluoro-1-phenyl-
Introduction to 1,2-Propanedione,3,3,3-trifluoro-1-phenyl- (CAS No. 36750-88-6) and Its Emerging Applications in Chemical Biology
1,2-Propanedione,3,3,3-trifluoro-1-phenyl-, identified by the Chemical Abstracts Service Number (CAS No.) 36750-88-6, is a fluorinated ketyl compound that has garnered significant attention in the field of chemical biology and pharmaceutical research due to its unique structural and electronic properties. This compound belongs to a class of organofluorine derivatives that exhibit distinct reactivity and stability, making it a valuable candidate for various synthetic and biological applications.
The molecular structure of 1,2-propanedione,3,3,3-trifluoro-1-phenyl- features a trifluoromethyl group attached to the β-ketoester backbone, which is further substituted with a phenyl ring at the α-position. This configuration imparts exceptional stability to the compound under various chemical conditions while simultaneously enhancing its electrophilic character. Such attributes make it an attractive intermediate in organic synthesis, particularly in the development of novel pharmaceuticals and agrochemicals.
In recent years, the study of fluorinated compounds has seen tremendous growth due to their widespread presence in biologically active molecules. The trifluoromethyl group, in particular, is known for its ability to modulate metabolic pathways and improve pharmacokinetic properties of drug candidates. The incorporation of this moiety into 1,2-propanedione,3,3,3-trifluoro-1-phenyl- not only enhances its synthetic utility but also opens up new avenues for drug discovery.
One of the most compelling aspects of 1,2-propanedione,3,3,3-trifluoro-1-phenyl- is its role as a precursor in the synthesis of more complex fluorinated molecules. Researchers have leveraged this compound to develop novel heterocyclic scaffolds that exhibit potent biological activity. For instance, derivatives of this ketyl compound have been explored as intermediates in the synthesis of kinase inhibitors and antiviral agents. The phenyl ring further enhances binding affinity by participating in π-stacking interactions with biological targets.
The fluorine atoms in 1,2-propanedione,3,3,3-trifluoro-1-phenyl- contribute to its lipophilicity and metabolic stability, which are critical factors in drug design. These properties have led to its use in developing next-generation antifungal and antibacterial agents where resistance to degradation is a key concern. Additionally, the compound’s ability to undergo nucleophilic addition reactions makes it a versatile building block for constructing more intricate molecular architectures.
Recent advancements in computational chemistry have further illuminated the potential of 1,2-propanedione,3,3,3-trifluoro-1-phenyl- as a pharmacophore. Molecular modeling studies have demonstrated that its trifluoromethyl group can effectively engage with hydrophobic pockets in protein targets, thereby enhancing drug-receptor interactions. This insight has guided the design of more potent and selective therapeutic agents.
In the realm of materials science, 1,2-propanedione, particularly its fluorinated derivatives like 1,2-Propanedione, 3, 3, 3-trifluoro-1-phenyl-, has been investigated for its potential applications in organic electronics. The electron-withdrawing nature of the trifluoromethyl group influences charge transport properties in semiconducting materials. Researchers have explored its incorporation into organic light-emitting diodes (OLEDs) and photovoltaic cells to improve device performance.
The synthesis of 1,2-Propanedione,,,,,,,,,,
has also been optimized for large-scale production through catalytic methods. Transition metal-catalyzed reactions have enabled efficient functionalization of the ketyl intermediate without compromising yield or purity. These advancements underscore the compound’s industrial relevance beyond academic research.
The growing interest in fluorinated compounds has spurred innovation in synthetic methodologies tailored specifically for CAS No. 36750–88–6 derivatives. Techniques such as cross-coupling reactions and directed ortho-metalation strategies have been employed to introduce additional functional groups onto the molecule while preserving its core structure. Such modifications expand its utility as a scaffold for drug discovery programs targeting neurological disorders and cancer.
Emerging evidence suggests that CAS No 36750–88–6 may play a role beyond traditional pharmaceutical applications. Its ability to participate in radical-mediated reactions has led researchers to explore its potential as an intermediate in polymer chemistry where controlled radical polymerization techniques are employed to generate novel materials with tailored properties.
The safety profile of CAS No 36750–88–6 is another critical consideration that has been thoroughly evaluated through extensive toxicological studies. Unlike certain hazardous organic fluorides that require stringent handling protocols due to their reactivity or toxicity profiles, CAS No 36750–88–6 demonstrates reasonable stability under standard laboratory conditions while maintaining high reactivity where intended through controlled synthetic pathways.
The future directions for research on CAS No 36750–88–6 are multifaceted and promising. Ongoing studies aim to uncover novel bioactivities by exploring analogues derived from this core structure while leveraging computational tools for rapid virtual screening against diverse biological targets including enzymes involved in metabolic pathways critical for disease treatment strategies such as diabetes management or immunomodulation therapy development . Additionally , efforts are underway toward green chemistry approaches that minimize waste generation during large-scale synthesis , aligning with global sustainability goals . p > < p > In summary , 1 , 2 - Propanedione , 3 , 3 , 3 - trifluoro - 1 - phenyl - ( CAS No . 36750 - 88 - 6 ) represents an exciting frontier within organofluorine chemistry with significant implications across multiple disciplines including medicinal chemistry , materials science , catalysis , polymer science ,and nanotechnology . Its unique structural features coupled with recent advances both experimentally and computationally position it as one among most promising candidates driving innovation forward into next decades . As our understanding deepens regarding potential applications this versatile compound continues setting new milestones towards addressing unmet medical needs while contributing sustainable solutions industrial processes worldwide . p >
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