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| Other Sizes |
| Targets |
4-(Trifluoromethyl)phenylboronic acid does not have a specific pharmacological target but is used as a biochemical reagent and synthetic intermediate. As a boronic acid, it can participate in Suzuki-Miyaura cross-coupling reactions to form carbon-carbon bonds. The compound is used to prepare alkenyl-substituted cyclopenta[b]indole compounds with antitumor activity. It is used to N-arylate imidazoles and amines.
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| ln Vitro |
4-Trifluoromethylphenylboronic acid is utilized in the microwave-assisted vinyl chloride cross-coupling with polyesters to produce aryl groups ketone, as well as the N-arylation of imidazoles and amines via copper-exchanged fluoroapatite.
In vitro, 4-(trifluoromethyl)phenylboronic acid is used as a biochemical reagent for life science related research. It is used to N-arylate imidazoles and amines with copper-exchanged fluorapatite. The compound is also used in microwave-promoted cross-coupling with acid chlorides leading to aryl ketones. Its role as a reactant in the synthesis of antitumor compounds has been characterized. |
| ln Vivo |
In vivo, 4-(trifluoromethyl)phenylboronic acid is not used as a therapeutic drug but is used as a research compound and synthetic intermediate. Its derivatives, such as alkenyl-substituted cyclopenta[b]indole compounds, have antitumor activity. The compound's primary applications are in chemical synthesis and drug discovery research rather than as a therapeutic agent.
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| Enzyme Assay |
In non-cell-based biochemical assays, 4-(trifluoromethyl)phenylboronic acid is evaluated using standard analytical methods. Its purity is assessed using HPLC. Its chemical properties, including the boronic acid and trifluoromethyl functional groups, are characterized using NMR and mass spectrometry. The compound's ability to participate in Suzuki-Miyaura cross-coupling reactions is assessed using model reactions with aryl halides.
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| Cell Assay |
In vitro cellular assays for 4-(trifluoromethyl)phenylboronic acid are not commonly performed, as the compound is primarily used as a synthetic intermediate rather than a bioactive compound. When evaluated, its cytotoxicity and effects on cancer cell lines may be assessed in the context of its derivatives. However, specific cellular assay data for the parent compound are limited in publicly available sources.
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| Animal Protocol |
In vivo animal studies for 4-(trifluoromethyl)phenylboronic acid have not been extensively reported, as the compound is primarily used as a synthetic intermediate. When studied, it may be administered to animals to assess the pharmacokinetics and efficacy of its derivatives. However, specific protocols and data are limited in publicly available sources.
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| ADME/Pharmacokinetics |
4-(Trifluoromethyl)phenylboronic acid has a molecular weight of 189.93 and a molecular formula of C7H6BF3O2. It is a biochemical reagent used as a biological material or organic compound for life science related research. The compound is a reactant used in the preparation of antitumor compounds. It is typically stored as a solid at room temperature.
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| Toxicity/Toxicokinetics |
As a research compound and chemical intermediate, 4-(trifluoromethyl)phenylboronic acid is not intended for human use and should be handled with appropriate safety precautions. Comprehensive toxicology studies have not been extensively published, but the compound is generally considered safe for laboratory use. It should be stored and handled in accordance with standard laboratory safety guidelines.
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| Additional Infomation |
4-(Trifluoromethyl)phenylboronic acid is a biochemical reagent used as a biological material or organic compound for life science related research. It is a reactant used in the preparation of alkenyl-substituted cyclopenta[b]indole compounds with antitumor activity. The compound is used to N-arylate imidazoles and amines. It is not an approved drug and is intended for research use only.
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| Molecular Formula |
C7H6BF3O2
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|---|---|
| Molecular Weight |
189.93
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| Exact Mass |
190.041
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| CAS # |
128796-39-4
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| PubChem CID |
2734389
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| Appearance |
White to light yellow solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
258.6±50.0 °C at 760 mmHg
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| Melting Point |
245-250 °C(lit.)
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| Flash Point |
110.2±30.1 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.462
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| LogP |
2.16
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
13
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| Complexity |
164
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| Defined Atom Stereocenter Count |
0
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| SMILES |
FC(C1=CC=C(B(O)O)C=C1)(F)F
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| InChi Key |
ALMFIOZYDASRRC-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H
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| Chemical Name |
[4-(trifluoromethyl)phenyl]boronic acid
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| Synonyms |
4-(Trifluoromethyl)benzeneboronic acid [p-(Trifluoromethyl)phenyl]boronic acidα,α,α-Trifluoro-p-tolylboronic acid
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: ~200 mg/mL (~1053.0 mM; with ultrasonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (26.33 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), Clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 5 mg/mL (26.33 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 5 mg/mL (26.33 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.2651 mL | 26.3255 mL | 52.6510 mL | |
| 5 mM | 1.0530 mL | 5.2651 mL | 10.5302 mL | |
| 10 mM | 0.5265 mL | 2.6325 mL | 5.2651 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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