| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
3-(Trifluoromethyl)benzaldehyde does not have a specific pharmacological target as it is a chemical intermediate rather than a drug. The compound is used in the synthesis of various biologically active molecules, including pharmaceuticals and agrochemicals, where the trifluoromethyl group serves to enhance drug-like properties such as metabolic stability, lipophilicity, and membrane permeability.
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|---|---|
| ln Vitro |
In vitro activity is not applicable for 3-(trifluoromethyl)benzaldehyde as it is a chemical intermediate and not a pharmacologically active compound. Its "activity" is assessed by its reactivity in chemical synthesis reactions, including nucleophilic addition reactions at the aldehyde group and electrophilic aromatic substitution reactions facilitated by the electron-withdrawing trifluoromethyl group.
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| ln Vivo |
In vivo activity is not applicable for 3-(trifluoromethyl)benzaldehyde as it is not a therapeutic compound. The compound is used exclusively as a chemical intermediate in organic synthesis and is not administered to animals or humans for therapeutic purposes.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays are not applicable for 3-(trifluoromethyl)benzaldehyde as it is a chemical intermediate with no known biological targets. The compound is evaluated through standard chemical analysis methods including NMR spectroscopy, HPLC, and GC for purity assessment. Its reactivity in organic synthesis reactions is assessed through standard chemical assay methods.
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| Cell Assay |
Cellular assays are not applicable for 3-(trifluoromethyl)benzaldehyde as it is a chemical intermediate and not a biologically active compound. The compound is used in chemical synthesis laboratories rather than cell culture applications. Standard handling involves dissolution in organic solvents for chemical reactions.
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| Animal Protocol |
In vivo animal studies are not applicable for 3-(trifluoromethyl)benzaldehyde as it is a chemical intermediate and not a therapeutic compound. No animal studies are performed for therapeutic evaluation. The compound is not intended for administration to animals for pharmacological purposes.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable for 3-(trifluoromethyl)benzaldehyde as it is a chemical intermediate and not a therapeutic compound. The trifluoromethyl group is a common pharmacophore in drug design known to enhance metabolic stability and lipophilicity, but pharmacokinetic studies are not typically performed for this compound in the context of drug development.
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| Toxicity/Toxicokinetics |
Specific toxicity data for 3-(trifluoromethyl)benzaldehyde are limited in the published literature. As a chemical intermediate, standard laboratory safety precautions should be followed when handling the compound. The aldehyde group may cause irritation to skin, eyes, and respiratory tract. The compound is not approved for human therapeutic use.
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| References |
[1]. Le Floch C, et al. Synthesis of 2,3-di- and 2,2,3-trisubstituted-3-methoxycarbonyl-γ-butyrolactones as potent antitumor agents. Eur J Med Chem. 2015 Jan 7;89:654-70.
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| Additional Infomation |
3-(Trifluoromethyl)benzaldehyde is a chemical intermediate used in organic synthesis, particularly in the pharmaceutical and agrochemical industries. The trifluoromethyl group is a common pharmacophore that enhances metabolic stability and lipophilicity of drug molecules. The compound is not a drug and has no therapeutic applications; it is used exclusively as a chemical intermediate.
|
| Molecular Formula |
C8H5F3O
|
|---|---|
| Molecular Weight |
174.12
|
| Exact Mass |
174.029
|
| CAS # |
454-89-7
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| PubChem CID |
67990
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| Appearance |
Colorless to light yellow liquid (Density: 1.300 g/cm3)
|
| Density |
1.3±0.1 g/cm3
|
| Boiling Point |
176.3±35.0 °C at 760 mmHg
|
| Flash Point |
68.3±0.0 °C
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| Vapour Pressure |
1.1±0.3 mmHg at 25°C
|
| Index of Refraction |
1.476
|
| LogP |
2.47
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| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
4
|
| Rotatable Bond Count |
1
|
| Heavy Atom Count |
12
|
| Complexity |
164
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C1=C(C=CC=C1C(F)(F)F)C=O
|
| InChi Key |
NMTUHPSKJJYGML-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
|
| Chemical Name |
3-(trifluoromethyl)benzaldehyde
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 (~574.3 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (28.72 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 (28.72 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 (28.72 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 | 5.7432 mL | 28.7158 mL | 57.4317 mL | |
| 5 mM | 1.1486 mL | 5.7432 mL | 11.4863 mL | |
| 10 mM | 0.5743 mL | 2.8716 mL | 5.7432 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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