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| Other Sizes |
| Targets |
1-Bromo-3-iodobenzene does not have a defined pharmacological target. It is a chemical intermediate used for organic synthesis and as a building block for the construction of more complex molecules. The compound serves as a dihaloarene substrate in palladium-catalyzed three-component tandem reactions. Its primary applications are in synthetic chemistry rather than as a directly acting drug.
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| ln Vitro |
In vitro, 1-bromo-3-iodobenzene is primarily used as a chemical reagent and synthetic intermediate. It is an important organic synthetic intermediate that can be used for the synthesis of other active compounds. The compound acts as a dihaloarene substrate in the palladium-catalyzed three-component tandem reaction. As a biochemical reagent, it is used as a biomaterial for life science related research.
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| ln Vivo |
In vivo data for 1-bromo-3-iodobenzene are not available, as the compound is a chemical intermediate used for in vitro synthesis. It is not intended for in vivo administration and has no established in vivo pharmacokinetic or pharmacodynamic profile. The compound is not designed for therapeutic use.
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| Enzyme Assay |
For in vitro chemical synthesis, 1-bromo-3-iodobenzene is used as a dihaloarene substrate in palladium-catalyzed three-component tandem reactions. Standard protocols involve reacting the compound with appropriate coupling partners in the presence of a palladium catalyst and a base in an appropriate solvent at elevated temperatures. The iodine atom is more reactive than the bromine atom, enabling selective sequential cross-coupling reactions.
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| Cell Assay |
For in vitro cell-based experiments, 1-bromo-3-iodobenzene is not typically used directly in cell culture. It is a chemical intermediate used for organic synthesis. The compound may be used in the synthesis of compounds that are subsequently tested in cell-based assays, but it is not added directly to cell cultures as a test compound.
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| Animal Protocol |
In vivo animal studies for 1-bromo-3-iodobenzene are not applicable, as the compound is a chemical intermediate used for organic synthesis. No animal studies have been conducted for this compound as a therapeutic agent, and it is not intended for diagnostic or therapeutic use in animals or humans.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 1-bromo-3-iodobenzene are not available, as the compound is not a drug and is not administered to living organisms. The compound has a molecular weight of 282.91 g/mol. As a halogenated aromatic compound, it may be subject to oxidative dehalogenation. The compound is primarily used as a reagent rather than as a drug candidate.
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| Toxicity/Toxicokinetics |
1-Bromo-3-iodobenzene is a research chemical and should be handled with appropriate laboratory safety precautions. As a halogenated compound, it may cause skin and eye irritation. The compound is for research use only and not for human therapeutic or diagnostic applications. Specific LD₅₀ values, acute toxicity classifications, and chronic toxicity data are not available in the public literature. Standard safety practices include the use of personal protective equipment and working in a fume hood.
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| Additional Infomation |
1-Bromo-3-iodobenzene (3-bromoiodobenzene, CAS 591-18-4) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as an important organic synthetic intermediate for the synthesis of other active compounds and as a dihaloarene substrate in palladium-catalyzed three-component tandem reactions. No clinical trials or approved therapeutic indications exist for this compound.
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| Molecular Formula |
C6H4BRI
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|---|---|
| Molecular Weight |
282.90
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| Exact Mass |
281.854
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| CAS # |
591-18-4
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| PubChem CID |
11561
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| Appearance |
Colorless to light yellow liquid（Density：2.219 g/cm3）
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| Density |
2.2±0.1 g/cm3
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| Boiling Point |
239.6±0.0 °C at 760 mmHg
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| Melting Point |
−9.3-−9 °C(lit.)
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| Flash Point |
105.3±22.6 °C
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| Vapour Pressure |
0.1±0.4 mmHg at 25°C
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| Index of Refraction |
1.655
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| LogP |
4.03
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
0
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
8
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| Complexity |
74.9
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| Defined Atom Stereocenter Count |
0
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| SMILES |
BrC1C=CC=C(I)C=1
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| InChi Key |
CTPUUDQIXKUAMO-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H
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| Chemical Name |
1-bromo-3-iodobenzene
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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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | 3.5348 mL | 17.6741 mL | 35.3482 mL | |
| 5 mM | 0.7070 mL | 3.5348 mL | 7.0696 mL | |
| 10 mM | 0.3535 mL | 1.7674 mL | 3.5348 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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