Cas no 886498-89-1 (3-Fluoro-4-(trifluoromethoxy)benzoic acid)
3-Fluoro-4-(trifluoromethoxy)benzoic acid Chemical and Physical Properties
Names and Identifiers
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- 3-Fluoro-4-(trifluoromethoxy)benzoic acid
- Benzoic acid,3-fluoro-4-(trifluoromethoxy)-
- 3-Fluoro-4-(trifluoromethoxy)benzoic acid (ACI)
- 3-Fluoro-4-trifluoromethoxybenzoic acid
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- MDL: MFCD06660202
- Inchi: 1S/C8H4F4O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)
- InChI Key: PIBFTHWKVKHHMA-UHFFFAOYSA-N
- SMILES: O=C(C1C=C(F)C(OC(F)(F)F)=CC=1)O
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
Experimental Properties
- Density: 1.529
- Melting Point: 98-101°C
- Boiling Point: 238℃/760mmHg
- Flash Point: 98℃
- Water Partition Coefficient: Slightly soluble in water.
3-Fluoro-4-(trifluoromethoxy)benzoic acid Security Information
- Signal Word:Warning
- Hazard Statement: H315; H319; H335
- Warning Statement: P261; P264; P271; P280; P302+P352; P304+P340; P305+P351+P338; P312; P321; P332+P313; P337+P313; P362; P403+P233; P405; P501
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Hazardous Material Identification:
- Storage Condition:Store at room temperature
3-Fluoro-4-(trifluoromethoxy)benzoic acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Chemenu | CM160812-5g |
3-Fluoro-4-(trifluoromethoxy)benzoic acid |
886498-89-1 | 95+% | 5g |
$645 | 2021-06-16 | |
| TRC | F596100-250mg |
3-Fluoro-4-(trifluoromethoxy)benzoic Acid |
886498-89-1 | 250mg |
$69.00 | 2023-05-18 | ||
| TRC | F596100-1 g |
3-Fluoro-4-(trifluoromethoxy)benzoic Acid |
886498-89-1 | 1g |
$ 80.00 | 2022-01-07 | ||
| Matrix Scientific | 116850-5g |
3-Fluoro-4-(trifluoromethoxy)benzoic acid |
886498-89-1 | 5g |
$294.00 | 2023-09-10 | ||
| Matrix Scientific | 116850-10g |
3-Fluoro-4-(trifluoromethoxy)benzoic acid |
886498-89-1 | 10g |
$534.00 | 2023-09-10 | ||
| Fluorochem | 092266-5g |
3-Fluoro-4-(trifluoromethoxy)benzoic acid |
886498-89-1 | 95% | 5g |
£128.00 | 2022-02-28 | |
| Fluorochem | 092266-10g |
3-Fluoro-4-(trifluoromethoxy)benzoic acid |
886498-89-1 | 95% | 10g |
£232.00 | 2022-02-28 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | B-BC805-1g |
3-Fluoro-4-(trifluoromethoxy)benzoic acid |
886498-89-1 | 97% | 1g |
371.0CNY | 2021-07-14 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | B-BC805-200mg |
3-Fluoro-4-(trifluoromethoxy)benzoic acid |
886498-89-1 | 97% | 200mg |
102.0CNY | 2021-07-14 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | B-BC805-5g |
3-Fluoro-4-(trifluoromethoxy)benzoic acid |
886498-89-1 | 97% | 5g |
1268.0CNY | 2021-07-14 |
3-Fluoro-4-(trifluoromethoxy)benzoic acid Related Literature
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
Additional information on 3-Fluoro-4-(trifluoromethoxy)benzoic acid
3-Fluoro-4-(trifluoromethoxy)benzoic acid (CAS No. 886498-89-1): A Comprehensive Overview
3-Fluoro-4-(trifluoromethoxy)benzoic acid, identified by the CAS registry number 886498-89-1, is a highly specialized organic compound that has garnered significant attention in the fields of pharmaceutical chemistry and materials science. This compound is characterized by its unique structure, which includes a benzoic acid backbone substituted with a fluorine atom at the 3-position and a trifluoromethoxy group at the 4-position. The combination of these substituents imparts distinctive chemical and physical properties, making it a valuable compound for various applications.
The synthesis of 3-Fluoro-4-(trifluoromethoxy)benzoic acid typically involves multi-step organic reactions, often starting from readily available aromatic precursors. Recent advancements in synthetic methodologies have enabled the efficient construction of this compound with high purity and yield. Researchers have explored various strategies, including fluorination reactions, nucleophilic aromatic substitutions, and coupling reactions, to optimize the synthesis process. These efforts have been driven by the increasing demand for this compound in drug discovery programs and material science applications.
In terms of chemical properties, 3-Fluoro-4-(trifluoromethoxy)benzoic acid exhibits remarkable stability under standard laboratory conditions. The trifluoromethoxy group is known for its electron-withdrawing nature, which enhances the acidity of the benzoic acid moiety. This characteristic makes it an ideal candidate for use in acidic environments or as a building block in more complex molecules. Additionally, the fluorine substituent at the 3-position contributes to the compound's lipophilicity, which is a critical property for drug candidates targeting specific biological pathways.
The application of 3-Fluoro-4-(trifluoromethoxy)benzoic acid spans across multiple disciplines. In pharmaceutical research, it serves as an intermediate in the synthesis of bioactive compounds with potential therapeutic applications. For instance, recent studies have highlighted its role in the development of novel anti-tumor agents and anti-inflammatory drugs. The compound's ability to modulate key biological targets, such as kinases and receptors, has positioned it as a promising lead compound in drug discovery pipelines.
Beyond pharmaceuticals, 3-Fluoro-4-(trifluoromethoxy)benzoic acid has found utility in materials science, particularly in the design of advanced polymers and coatings. Its unique electronic properties make it suitable for applications requiring high thermal stability and chemical resistance. Researchers have also explored its potential as a precursor for functional materials used in electronic devices, such as organic light-emitting diodes (OLEDs) and sensors.
Recent advancements in computational chemistry have further enhanced our understanding of 3-Fluoro-4-(trifluoromethoxy)benzoic acid's molecular behavior. Quantum mechanical calculations have provided insights into its electronic structure, enabling researchers to predict its reactivity and selectivity in various chemical transformations. These computational tools have also facilitated the design of more efficient synthetic routes and optimization of reaction conditions.
In conclusion, 3-Fluoro-4-(trifluoromethoxy)benzoic acid, with its unique structural features and versatile properties, continues to be a focal point in both academic and industrial research. Its role as a key intermediate in drug discovery and materials science underscores its significance in advancing modern chemistry. As research progresses, new applications and improved synthetic methodologies are expected to further solidify its importance in the scientific community.
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