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| Other Sizes |
| Targets |
4-(Trifluoromethyl)benzoic acid does not have a defined pharmacological target as it is a synthetic intermediate. The trifluoromethyl group is a common pharmacophore in drug discovery that can modulate biological activity and metabolic stability. The compound is used as a building block for synthesizing various pharmaceutical compounds. Its derivatives may target various enzymes and receptors depending on the final pharmaceutical product.
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| ln Vitro |
Salicylanilide 4-(trifluoromethyl) was synthesized by N,N'-dicyclohexylcarbodiimide coupling with 4-(trifluoromethyl)benzoic acid in anhydrous N,N-dimethylformamide. Methylbenzoate. utilized as an internal standard in GC/MS techniques for ultra-trace detection of fluorinated aromatic carboxylic acids.
No direct in vitro pharmacological activity data are available for 4-(trifluoromethyl)benzoic acid as it is a synthetic intermediate. The compound is used in medicinal chemistry as a building block for synthesizing anticancer agents and other bioactive molecules. Its activity is assessed in terms of synthetic utility and reactivity rather than direct biological activity. The compound serves as a key precursor for drug discovery programs. |
| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 4-(trifluoromethyl)benzoic 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 of cancer and other diseases. The compound is handled in chemistry laboratories for organic synthesis applications.
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| Enzyme Assay |
For non-cellular assays, 4-(trifluoromethyl)benzoic acid is characterized by standard analytical techniques including NMR, HPLC, and mass spectrometry to confirm identity and purity. The compound can be evaluated as a substrate in various organic reactions including esterification, amidation, and coupling reactions. Typical protocols involve dissolving the compound in appropriate solvents and analyzing reaction products by chromatographic methods. Purity is typically ≥98%. The compound is a solid at room temperature.
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| Cell Assay |
4-(Trifluoromethyl)benzoic acid is not typically used in direct cell-based assays as it is a chemical intermediate. 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 at room temperature (recommended <15°C).
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| Animal Protocol |
4-(Trifluoromethyl)benzoic 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, dark place at room temperature (recommended <15°C). The compound should be stored in a tightly sealed container. Standard handling procedures for fluorinated compounds and carboxylic acids should be followed.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable for 4-(trifluoromethyl)benzoic acid as it is a synthetic intermediate. The compound has a molecular weight of 190.12 and molecular formula C8H5F3O2. It is a white crystalline solid at room temperature that is soluble in water and various organic solvents. Storage: room temperature in a cool and dark place (<15°C). The trifluoromethyl group imparts unique physicochemical properties.
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| Toxicity/Toxicokinetics |
4-(Trifluoromethyl)benzoic acid is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Fluorinated compounds should be handled with care. Appropriate personal protective equipment including gloves and safety glasses should be worn. Specific LD50 values and detailed toxicological profiles have not been extensively reported.
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| Additional Infomation |
4-Trifluoromethylbenzoic acid is a benzoic acid with a 4-trifluoromethyl substituent. It belongs to both the benzoic acid class and the (trifluoromethyl)benzene class of compounds.
4-(Trifluoromethyl)benzoic acid (CAS 455-24-3) is also known as α,α,α-trifluoro-p-toluic acid and 4-(trifluoromethyl)benzenecarboxylic acid. The compound is a reactant used in the preparation of N,N'-(arylmethylene)bisamides with cytotoxic activity as anticancer agents. The trifluoromethyl group is a common pharmacophore in drug discovery. No clinical trials or therapeutic approvals exist for the parent compound. |
| Molecular Formula |
C8H5F3O2
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|---|---|
| Molecular Weight |
190.12
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| Exact Mass |
190.024
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| CAS # |
455-24-3
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| Related CAS # |
4-(Trifluoromethyl)benzoic acid-13C6;2731552-41-1
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| PubChem CID |
9966
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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 |
243.2±40.0 °C at 760 mmHg
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| Melting Point |
219-220 °C(lit.)
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| Flash Point |
100.9±27.3 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.475
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| LogP |
3.1
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| Hydrogen Bond Donor Count |
1
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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 |
192
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=C(C=CC(=C1)C(O)=O)C(F)(F)F
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| InChi Key |
SWKPKONEIZGROQ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
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| Chemical Name |
4-(trifluoromethyl)benzoic 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 (~1052.0 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (26.30 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 (26.30 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 | 5.2598 mL | 26.2992 mL | 52.5984 mL | |
| 5 mM | 1.0520 mL | 5.2598 mL | 10.5197 mL | |
| 10 mM | 0.5260 mL | 2.6299 mL | 5.2598 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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