Cas no 1000544-72-8 (2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid)
2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid Chemical and Physical Properties
Names and Identifiers
-
- 2-(4-Methyl-3-(trifluoromethyl)phenyl)acetic acid
- 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid
- 4-Methyl-3-(trifluoromethyl)phenylacetic acid
- 4-methyl-3-trifluoromethylphenylacetic acid
- KSC892E6F
- CL8794
- SBB095537
- 0065AA
- PC302757
- AX8168765
- AB0065789
- ST24027565
- [4-Methyl-3-(trifluoromethyl)phenyl]acetic acid
- Benzeneacetic acid, 4-methyl-3-(trifluoromethyl)-
- AKOS015956557
- A897645
- DTXSID20674005
- SCHEMBL12875606
- MFCD09832293
- AS-46106
- GDCOLUWREQNZSM-UHFFFAOYSA-N
- AMY14480
- 1000544-72-8
- EN300-2007190
-
- MDL: MFCD09832293
- Inchi: 1S/C10H9F3O2/c1-6-2-3-7(5-9(14)15)4-8(6)10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
- InChI Key: GDCOLUWREQNZSM-UHFFFAOYSA-N
- SMILES: FC(C1C=C(CC(=O)O)C=CC=1C)(F)F
Computed Properties
- Exact Mass: 218.055
- Monoisotopic Mass: 218.055
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 237
- 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
- Topological Polar Surface Area: 37.3
- XLogP3: 2.6
Experimental Properties
- Color/Form: No data available
- Melting Point: 72-75°
- Boiling Point: 266.7±35.0 °C at 760 mmHg
- Flash Point: 115.1±25.9 °C
- PSA: 37.30000
- LogP: 2.64090
2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid Security Information
- Signal Word:warning
- Hazard Statement: H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
-
Warning Statement:
P264Thoroughly clean after treatment
P280Wear protective gloves/Wear protective clothing/Wear protective goggles/Wear a protective mask
P305If it enters the eyes
P351Rinse carefully with water for a few minutes
P338Remove the contact lens(If any)And easy to operate,Continue flushing
P337If eye irritation persists
P313Obtain medical advice/care - Safety Instruction: H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- Storage Condition:Ambient temperatures.
2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | F-YJ631-50mg |
4-Methyl-3-(trifluoromethyl)phenylacetic acid |
1000544-72-8 | 97% | 50mg |
¥257.0 | 2022-02-28 | |
| Fluorochem | 050172-250mg |
4-Methyl-3-(trifluoromethyl)phenylacetic acid |
1000544-72-8 | 95% | 250mg |
£47.00 | 2022-03-01 | |
| Fluorochem | 050172-1g |
4-Methyl-3-(trifluoromethyl)phenylacetic acid |
1000544-72-8 | 95% | 1g |
£112.00 | 2022-03-01 | |
| Fluorochem | 050172-5g |
4-Methyl-3-(trifluoromethyl)phenylacetic acid |
1000544-72-8 | 95% | 5g |
£331.00 | 2022-03-01 | |
| Fluorochem | 050172-25g |
4-Methyl-3-(trifluoromethyl)phenylacetic acid |
1000544-72-8 | 95% | 25g |
£1161.00 | 2022-03-01 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | X50865-250mg |
2-(4-Methyl-3-(trifluoromethyl)phenyl)acetic acid |
1000544-72-8 | 95% | 250mg |
¥266.0 | 2023-09-05 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | X50865-100mg |
2-(4-Methyl-3-(trifluoromethyl)phenyl)acetic acid |
1000544-72-8 | 95% | 100mg |
¥178.0 | 2023-09-05 | |
| TRC | M219585-50mg |
2-(4-Methyl-3-(trifluoromethyl)phenyl)acetic Acid |
1000544-72-8 | 50mg |
$ 50.00 | 2022-06-04 | ||
| TRC | M219585-100mg |
2-(4-Methyl-3-(trifluoromethyl)phenyl)acetic Acid |
1000544-72-8 | 100mg |
$ 65.00 | 2022-06-04 | ||
| TRC | M219585-500mg |
2-(4-Methyl-3-(trifluoromethyl)phenyl)acetic Acid |
1000544-72-8 | 500mg |
$ 185.00 | 2022-06-04 |
2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid Related Literature
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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2. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
Additional information on 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid
Professional Introduction to 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic Acid (CAS No. 1000544-72-8)
2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid, identified by its CAS number 1000544-72-8, is a specialized organic compound that has garnered significant attention in the field of chemical and pharmaceutical research. This compound belongs to the class of substituted benzoic acids, characterized by its unique structural features that include a methyl group at the 4-position and a trifluoromethyl group at the 3-position of the phenyl ring, coupled with an acetic acid moiety at the 2-position. The presence of these functional groups imparts distinct chemical properties and reactivity, making it a valuable intermediate in synthetic chemistry and a potential candidate for various biological applications.
The structural configuration of 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid (CAS No. 1000544-72-8) is highly intriguing from a molecular perspective. The trifluoromethyl group, in particular, is known for its ability to enhance metabolic stability and binding affinity in drug-like molecules. This feature has been extensively studied in the development of novel therapeutic agents, where such modifications can significantly improve pharmacokinetic profiles. The methyl group at the para position further influences the electronic distribution of the phenyl ring, potentially affecting its interactions with biological targets.
In recent years, there has been a surge in research focused on identifying and developing new molecules with enhanced bioactivity and selectivity. The compound 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid (CAS No. 1000544-72-8) has emerged as a promising candidate in this context. Its unique structural features make it a versatile building block for the synthesis of more complex molecules, including those with potential applications in oncology, inflammation, and neurodegenerative diseases. The trifluoromethyl group, in particular, has been shown to increase lipophilicity and binding affinity to biological receptors, which is crucial for drug development.
One of the most compelling aspects of 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid (CAS No. 1000544-72-8) is its potential as a scaffold for drug discovery. Researchers have leveraged its structural framework to develop novel inhibitors targeting various enzymes and receptors involved in disease pathways. For instance, studies have demonstrated its utility in designing molecules that interact with cyclooxygenase (COX) enzymes, which are key players in inflammation and pain management. The presence of both methyl and trifluoromethyl groups allows for fine-tuning of electronic properties, enabling the optimization of binding interactions.
The synthesis of 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid (CAS No. 1000544-72-8) involves multi-step organic transformations that highlight the compound's synthetic complexity. Advanced synthetic methodologies, including cross-coupling reactions and palladium-catalyzed transformations, are often employed to construct the desired phenyl ring structure. These synthetic strategies not only showcase the compound's versatility but also provide insights into potential pathways for large-scale production. The efficiency and scalability of these synthetic routes are critical for ensuring adequate supplies for both research and commercial applications.
From a biological standpoint, 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid (CAS No. 1000544-72-8) exhibits intriguing pharmacological properties. Preclinical studies have revealed its potential as an inhibitor of various enzyme targets, including those involved in metabolic pathways and signal transduction cascades. The trifluoromethyl group's influence on metabolic stability has been particularly noted, as it can prevent rapid degradation by enzymes such as cytochrome P450 oxidases. This stability is essential for maintaining therapeutic efficacy over time.
The compound's interaction with biological targets has been further explored through computational modeling and experimental validation. These studies have provided valuable insights into how structural modifications can influence binding affinity and selectivity. For example, computational simulations have predicted that subtle changes in the phenyl ring's electronic distribution can significantly alter interactions with specific protein targets. Such findings are crucial for guiding medicinal chemistry efforts aimed at optimizing lead compounds into viable drugs.
In conclusion, 2-[4-methyl-3-(trifluoromethyl)phenyl]acetic acid (CAS No. 1000544-72-8) represents a fascinating molecule with significant potential in pharmaceutical research and development. Its unique structural features, combined with its synthetic accessibility and biological activity, make it a valuable tool for exploring new therapeutic strategies. As research continues to uncover novel applications for this compound, it is likely to play an increasingly important role in the discovery and development of next-generation pharmaceuticals.
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