| 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.
|
|---|---|
| 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.
|
| 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.
|
| 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.
|
| 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.
|
| 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.
|
| 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.
|
| 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.
|
| 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.
|
| 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
|
| PubChem CID |
67990
|
| Appearance |
Typically exists as solid at room temperature
|
| Density |
1.3±0.1 g/cm3
|
| Boiling Point |
176.3±35.0 °C at 760 mmHg
|
| Flash Point |
68.3±0.0 °C
|
| Vapour Pressure |
1.1±0.3 mmHg at 25°C
|
| Index of Refraction |
1.476
|
| LogP |
2.47
|
| 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
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
|
|---|---|
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
