| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
4-Bromo-2-fluoro-1-iodobenzene does not have a defined pharmacological target as it is a synthetic intermediate and building block. The compound is used in the preparation of 2-pyridyl and 3-pyridylzinc bromides and their use in palladium-catalyzed coupling reactions with various electrophiles. Its primary applications are in organic synthesis as a versatile halogenated building block for cross-coupling reactions.
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|---|---|
| ln Vitro |
No specific in vitro pharmacological activity data are available for 4-Bromo-2-fluoro-1-iodobenzene as a drug candidate. In research settings, the compound is used as a building block for synthesizing libraries of compounds that are subsequently screened for biological activity. Its activity is assessed in terms of synthetic utility and reactivity rather than direct biological activity.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 4-Bromo-2-fluoro-1-iodobenzene as a therapeutic agent. The compound is used in chemical synthesis and is not administered directly to animals. Its derivatives and the compounds synthesized from it may be evaluated in animal models depending on the therapeutic area.
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| Enzyme Assay |
For non-cellular assays, 4-Bromo-2-fluoro-1-iodobenzene is characterized by standard analytical techniques including NMR, HPLC, and mass spectrometry to confirm identity and purity. Purity is typically ≥95%. The compound has a molecular weight of 300.89 and formula C₆H₃BrFI. Storage: keep in a cool, dry place protected from light and moisture. The compound is a solid at room temperature.
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| Cell Assay |
For in vitro cell-based studies, 4-Bromo-2-fluoro-1-iodobenzene is not typically used as a direct test compound. It is a building block for synthesizing biologically active molecules that are subsequently tested in cell-based assays. If handled in a biological laboratory context, standard safety precautions should be taken.
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| Animal Protocol |
For in vivo animal studies, 4-Bromo-2-fluoro-1-iodobenzene can be formulated using standard injection vehicles. The compound is a solid at room temperature. Dosing solutions should be freshly prepared and administered according to specific protocols with appropriate control groups. Standard handling procedures for halogenated compounds should be followed.
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| ADME/Pharmacokinetics |
4-Bromo-2-fluoro-1-iodobenzene has a molecular weight of 300.89 and formula C₆H₃BrFI. Purity: typically ≥95%. Storage: keep in a cool, dry place protected from light and moisture. The compound is a solid at room temperature. Solubility: soluble in common organic solvents. The compound is stable under recommended storage conditions.
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| Toxicity/Toxicokinetics |
4-Bromo-2-fluoro-1-iodobenzene is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Halogenated compounds should be handled with care. Appropriate personal protective equipment including gloves and safety glasses should be worn. Specific LD₅₀ values and detailed toxicological profiles have not been extensively reported.
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| References | |
| Additional Infomation |
4-Bromo-2-fluoro-1-iodobenzene (CAS 105931-73-5) is also known as 1-bromo-3-fluoro-4-iodobenzene and 3-fluoro-4-iodobromobenzene. It is a trihalogenated aromatic compound used in the preparation of pyridylzinc bromides for palladium-catalyzed coupling reactions. No clinical trials or therapeutic approvals exist.
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| Molecular Formula |
C6H3BRFI
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|---|---|
| Molecular Weight |
300.89
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| Exact Mass |
299.844
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| CAS # |
105931-73-5
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| PubChem CID |
2724516
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| Appearance |
White to yellow solid powder
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| Density |
2.3±0.1 g/cm3
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| Boiling Point |
243.9±20.0 °C at 760 mmHg
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| Melting Point |
48-51 °C(lit.)
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| Flash Point |
101.3±21.8 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.629
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| LogP |
3.91
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
9
|
| Complexity |
99.1
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC(=C(C=C1Br)F)I
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| InChi Key |
XRMZKCQCINEBEI-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H3BrFI/c7-4-1-2-6(9)5(8)3-4/h1-3H
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| Chemical Name |
4-bromo-2-fluoro-1-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) |
DMSO: ~100 mg/mL (~332.3 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (16.62 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 2: ≥ 5 mg/mL (16.62 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (8.31 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 (25.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.3235 mL | 16.6174 mL | 33.2347 mL | |
| 5 mM | 0.6647 mL | 3.3235 mL | 6.6469 mL | |
| 10 mM | 0.3323 mL | 1.6617 mL | 3.3235 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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