| Size | Price | Stock | Qty |
|---|---|---|---|
| 100g |
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| Other Sizes |
| Targets |
4-(Trifluoromethoxy)phenylboronic acid does not have a defined pharmacological target as it is a synthetic reagent. The compound is used as a building block for Suzuki-Miyaura cross-coupling reactions to form carbon-carbon bonds. The trifluoromethoxy group is a common pharmacophore in drug discovery that can enhance lipophilicity, metabolic stability, and binding affinity. Derivatives of this compound may target various biological targets depending on the specific modifications made.
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|---|---|
| ln Vitro |
No direct in vitro pharmacological activity data are available for 4-(trifluoromethoxy)phenylboronic acid as it is a synthetic reagent. The compound is used in medicinal chemistry as a building block for synthesizing libraries of fluorinated compounds that are subsequently screened for biological activity. Its activity is assessed in terms of synthetic utility and reactivity rather than direct biological activity.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 4-(trifluoromethoxy)phenylboronic acid as it is not a therapeutic agent. The compound is used in chemical synthesis and is not administered directly to animals. Its derivatives and the compounds synthesized from it may be evaluated in animal models depending on the therapeutic area. The compound is handled in chemistry laboratories for organic synthesis applications.
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| Enzyme Assay |
For non-cellular assays, 4-(trifluoromethoxy)phenylboronic acid is characterized by standard analytical techniques including NMR, HPLC, and mass spectrometry to confirm identity and purity. The compound can be evaluated in Suzuki-Miyaura cross-coupling reactions as a boronic acid partner. Typical protocols involve reacting the boronic acid with an aryl halide in the presence of a palladium catalyst and base. Reaction progress is monitored by TLC or HPLC. Purity is typically ≥95% to ≥98%.
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| Cell Assay |
4-(Trifluoromethoxy)phenylboronic acid is not typically used in direct cell-based assays as it is a chemical reagent. The compound is used as a building block for synthesizing biologically active molecules that are subsequently tested in cell-based assays. If handled in a biological laboratory context, standard safety precautions should be taken. The compound should be stored in a cool, dry place protected from light and moisture.
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| Animal Protocol |
4-(Trifluoromethoxy)phenylboronic acid is not used in animal studies as it is a chemical reagent. The compound is handled in chemistry laboratories for organic synthesis applications. Storage: keep in a cool, dry place, protected from light and moisture. The compound should be stored in a tightly sealed container. Standard handling procedures for boronic acids should be followed.
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| ADME/Pharmacokinetics |
4-(Trifluoromethoxy)phenylboronic acid has a molecular weight of 206.93 and molecular formula C7H6BF3O3. The compound features a boronic acid group and a trifluoromethoxy substituent. Storage: keep in a cool, dry place protected from light and moisture. Purity: typically ≥95% to ≥98%. The compound is a solid at room temperature. It is soluble in common organic solvents.
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| Toxicity/Toxicokinetics |
4-(Trifluoromethoxy)phenylboronic acid is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Boronic acids are generally considered to have low acute toxicity, but specific LD50 values and detailed toxicological profiles have not been extensively reported. Appropriate personal protective equipment including gloves and safety glasses should be worn.
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| Additional Infomation |
4-(Trifluoromethoxy)phenylboronic acid (CAS 139301-27-2) is also known as (4-(trifluoromethoxy)phenyl)boronic acid. It is a key reagent for Suzuki-Miyaura cross-coupling reactions in organic synthesis and medicinal chemistry. The trifluoromethoxy group is a valuable pharmacophore that can modulate biological activity and metabolic stability. No clinical trials or therapeutic approvals exist for the parent compound.
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| Molecular Formula |
C7H6BF3O3
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|---|---|
| Molecular Weight |
205.93
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| Exact Mass |
206.036
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| CAS # |
139301-27-2
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| PubChem CID |
2734386
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| Appearance |
White to off-white solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
256.6±50.0 °C at 760 mmHg
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| Melting Point |
123-127 °C(lit.)
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| Flash Point |
109.0±30.1 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.462
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| LogP |
2.54
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
14
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| Complexity |
178
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| Defined Atom Stereocenter Count |
0
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| SMILES |
FC(OC1C([H])=C([H])C(B(O[H])O[H])=C([H])C=1[H])(F)F
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| InChi Key |
HUOFUOCSQCYFPW-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
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| Chemical Name |
[4-(trifluoromethoxy)phenyl]boronic 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: ~100 mg/mL (~485.6 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (24.28 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 2: ≥ 5 mg/mL (24.28 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 | 4.8560 mL | 24.2801 mL | 48.5602 mL | |
| 5 mM | 0.9712 mL | 4.8560 mL | 9.7120 mL | |
| 10 mM | 0.4856 mL | 2.4280 mL | 4.8560 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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