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| Targets |
(3-Chloro-4-methylphenyl)boronic acid does not have a specific biological target itself but serves as a synthetic intermediate for the preparation of bioactive compounds. The boronic acid functionality enables the compound to participate in Suzuki-Miyaura cross-coupling reactions, forming carbon-carbon bonds with aryl halides. The resulting biaryl products may have various biological targets, including TRPV1 receptors for pain treatment. The compound's role is to provide the arylboronic acid component for the synthesis of these pharmacologically active molecules.
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| ln Vitro |
In vitro activity is not assessed for this compound itself, as it is a synthetic intermediate rather than a therapeutic agent. However, the compounds synthesized from it, such as TRPV1 antagonists, exhibit in vitro activity in receptor binding and functional assays. The boronic acid functionality allows for efficient cross-coupling reactions, making this compound a valuable tool in medicinal chemistry for generating diverse libraries of drug candidates.
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| ln Vivo |
In vivo biological activity is not applicable for this compound, as it is a chemical intermediate used in drug synthesis rather than a therapeutic agent. Its applications are confined to chemical synthesis and pharmaceutical research. No in vivo efficacy or pharmacological studies in animal models are available for this intermediate. The compound is not designed for systemic administration and should be handled as a chemical reagent with appropriate safety precautions.
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| Enzyme Assay |
Non-cellular experiments for this compound typically involve its use in Suzuki-Miyaura cross-coupling reactions. A typical protocol includes dissolving the boronic acid and an aryl halide in a suitable solvent (e.g., toluene or dioxane), adding a palladium catalyst (e.g., Pd(PPh3)4), and a base (e.g., K2CO3). The reaction mixture is heated under inert atmosphere, and the product is isolated by extraction and purification. The purity and identity of the product are confirmed by NMR and HPLC.
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| Cell Assay |
Cell-based assays are not applicable for this compound, as it is a synthetic intermediate rather than a pharmacological agent. It is not tested in cell culture models for biological activity. The compound is used exclusively in chemical synthesis and pharmaceutical manufacturing. Researchers should handle this compound with appropriate safety precautions, as boronic acids may exhibit mild toxicity.
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| Animal Protocol |
In vivo animal studies are not performed with this compound in a therapeutic context. Its applications are confined to chemical synthesis and pharmaceutical research. No efficacy or safety studies in animal models are available. The compound is not intended for human or veterinary use. Researchers should consult safety data sheets for handling and disposal guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not characterized for this compound, as it is a synthetic intermediate rather than a therapeutic agent. Its molecular weight is 170.40 g/mol, and it is typically a solid at room temperature. The compound is soluble in organic solvents such as THF, dioxane, and DMF. No data on absorption, distribution, metabolism, or excretion are available. The compound is stable under recommended storage conditions.
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| Toxicity/Toxicokinetics |
Toxicological data for this compound are limited. It should be handled with appropriate safety precautions, as boronic acids may be irritants. The compound is stable under recommended storage conditions. No carcinogenic or reproductive toxicity data are available. Researchers should consult the safety data sheet for specific hazard information and handling guidelines. The compound is not intended for human use.
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| Additional Infomation |
(3-Chloro-4-methylphenyl)boronic acid is a versatile building block for Suzuki-Miyaura cross-coupling reactions. Its CAS number is 175883-63-3. The compound is used in the synthesis of pharmaceuticals, agrochemicals, and fine chemicals. It is available with a purity of ≥97% from various suppliers. The compound is not approved for therapeutic use but is an important tool for medicinal chemistry and organic synthesis. It should be stored in a cool, dry place under inert atmosphere.
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| Molecular Formula |
C7H8BCLO2
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| Molecular Weight |
170.40
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| Exact Mass |
170.03
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| CAS # |
175883-63-3
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| PubChem CID |
3854610
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
317.3±52.0 °C at 760 mmHg
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| Melting Point |
210-216°C
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| Flash Point |
145.7±30.7 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.549
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| LogP |
2.64
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
11
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| Complexity |
132
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| Defined Atom Stereocenter Count |
0
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| SMILES |
B(C1=CC(=C(C=C1)C)Cl)(O)O
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| InChi Key |
YTJUYWRCAZWVSX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
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| Chemical Name |
(3-chloro-4-methylphenyl)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) |
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
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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 | 5.8685 mL | 29.3427 mL | 58.6854 mL | |
| 5 mM | 1.1737 mL | 5.8685 mL | 11.7371 mL | |
| 10 mM | 0.5869 mL | 2.9343 mL | 5.8685 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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