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| Other Sizes |
| Targets |
2-Benzylbenzoic acid does not have a specific pharmacological target as it is primarily used as a synthetic intermediate. Its function is to serve as a building block for the synthesis of more complex molecules. The compound may be utilized in compound synthesis and has been reported to be present in Populus tomentosa and Populus tremula. Its biological activities, if any, are not the primary focus of its use, as it is mainly a research chemical for organic and medicinal chemistry applications.
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| ln Vitro |
Specific in vitro biological activities for 2-benzylbenzoic acid are not extensively documented in the available literature. As a research chemical, its primary application is in compound synthesis, where it serves as a precursor or intermediate in the preparation of other molecules. Its role in biological assays is limited, as it is not typically used as a direct modulator of biological targets. However, its presence in Populus species suggests it may have some natural biological roles, but these have not been characterized in detail.
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| ln Vivo |
In vivo activities for 2-benzylbenzoic acid have not been reported in the available literature. The compound is not used as a therapeutic agent but as a research chemical for organic synthesis. Its pharmacokinetic, pharmacodynamic, and toxicological properties have not been characterized, as it is not intended for in vivo applications. If used in animal studies, it would likely be as a precursor or intermediate in the synthesis of other compounds, rather than as a bioactive molecule itself.
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| Enzyme Assay |
In vitro enzyme or receptor binding assays for 2-benzylbenzoic acid are not typically performed, as the compound is not a known bioactive molecule with a defined target. Its use in research is primarily as a synthetic intermediate or building block for organic chemistry. When used in such contexts, it is subjected to chemical reactions rather than biological assays. The compound's purity and identity are confirmed using standard analytical techniques such as GC or HPLC.
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| Cell Assay |
Cell-based assays using 2-benzylbenzoic acid are not typical, as the compound is not a bioactive molecule used for studying cellular processes. Its primary application is in chemical synthesis, where it serves as a reactant. It is not generally used directly in cell culture experiments. The compound's solubility in water is very low, which would also limit its use in aqueous cell culture media.
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| Animal Protocol |
In vivo animal experiments using 2-benzylbenzoic acid are not typical, as the compound is a synthetic intermediate rather than a therapeutic agent. It is not administered to animals for therapeutic purposes. Its role is limited to chemical synthesis and drug discovery. If used in animal studies, it would be as a precursor in the synthesis of other compounds that are then tested in vivo.
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| ADME/Pharmacokinetics |
2-Benzylbenzoic acid has a molecular weight of 212.25 g/mol and the formula C14H12O2. It is a white to light yellow powder or crystal with a melting point of 113.0 to 117.0 °C. The compound is practically insoluble in water (0.089 g/L at 25 °C) but is soluble in organic solvents. For long-term storage, the compound is kept at room temperature (below 15°C) in a dry place. Its purity is typically ≥95.0%.
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| Toxicity/Toxicokinetics |
Specific toxicological data for 2-benzylbenzoic acid are not provided in the available sources. As a research chemical, its safety profile in humans has not been established. The compound is classified as a research reagent for organic synthesis and is not for therapeutic or veterinary use. Standard laboratory safety precautions should be followed when handling this compound, including the use of appropriate personal protective equipment. Its purity is typically ≥95% or higher.
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| Additional Infomation |
Reports have indicated that Populus tomentosa and Populus tremula contain 2-benzylbenzoic acid, and relevant data are available for reference.
2-Benzylbenzoic acid (CAS 612-35-1) is a bioactive compound used in chemical synthesis and research. It is also known as o-benzylbenzoic acid or α-phenyl-o-toluic acid. The compound has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. It appears as a white to light yellow powder or crystal with a melting point of 113.0 to 117.0 °C. 2-Benzylbenzoic acid is practically insoluble in water and is used as a building block in organic synthesis. It has been identified in Populus species. The compound is intended for research use only and is not for human consumption. |
| Molecular Formula |
C14H12O2
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|---|---|
| Molecular Weight |
212.2439
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| Exact Mass |
212.083
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| CAS # |
612-35-1
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| PubChem CID |
11924
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
363.2±11.0 °C at 760 mmHg
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| Melting Point |
112-115ºC(lit.)
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| Flash Point |
168.6±13.9 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.605
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| LogP |
3.88
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
16
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| Complexity |
231
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O([H])C(C1=C([H])C([H])=C([H])C([H])=C1C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O
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| InChi Key |
FESDHLLVLYZNFY-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
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| Chemical Name |
2-benzylbenzoic 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 (~471.14 mM)
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| 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 | 4.7116 mL | 23.5582 mL | 47.1165 mL | |
| 5 mM | 0.9423 mL | 4.7116 mL | 9.4233 mL | |
| 10 mM | 0.4712 mL | 2.3558 mL | 4.7116 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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