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| Other Sizes |
| Targets |
(2-Bromoethyl)benzene does not have a defined pharmacological target as it is a synthetic intermediate. The compound is used in the preparation of phenelzine by reacting with hydrazine. It is also used as a starting material to prepare various beta-phenethyl derivatives, active pharmaceutical ingredients, and fragrances. It can be used as a precursor for the synthesis of fentanyl.
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| ln Vitro |
Phenethyl bromide is an organic bromide with an analytical reference material. Numerous chemicals, including fentanyl, are synthesized using it. In the US, phenethyl bromide and 4-piperidone combine to generate N-phenylethyl-4-piperidone, a Class I compound that is used as a starting point for the manufacture of fentanyl. When fentanyl is made in this way, samples may include phenethyl bromide as an impurity.
No specific in vitro pharmacological activity data are available for (2-Bromoethyl)benzene as it is a synthetic intermediate. 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. |
| ln Vivo |
No specific in vivo pharmacological activity data have been documented for (2-Bromoethyl)benzene as a therapeutic agent. The compound is used in chemical synthesis and is not administered directly to animals. Its derivatives, including antitumor agents and caspase-3 inhibitors, may be evaluated in animal models.
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| Enzyme Assay |
For non-cellular assays, (2-Bromoethyl)benzene is characterized by standard analytical techniques including NMR, HPLC, and mass spectrometry to confirm identity and purity. The compound can be evaluated as a substrate in various organic reactions including nucleophilic substitution and coupling reactions. Typical protocols involve dissolving the compound in appropriate solvents. Purity: 98%.
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| Cell Assay |
For in vitro cell-based studies, (2-Bromoethyl)benzene is not typically used as a direct test compound. The compound is used as 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, (2-Bromoethyl)benzene can be formulated using standard injection vehicles. The compound is a liquid at room temperature. Dosing solutions should be freshly prepared and administered according to specific protocols with appropriate control groups.
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| ADME/Pharmacokinetics |
Metabolism / Metabolites
Following injection of (2-bromoethyl)benzene into rats, N-acetyl-S-2-phenylethylcysteine and N-acetyl-S-(2-phenyl-2-hydroxyethyl)cysteine were found only in the urine. No intermediates of styrene or styrene oxides were formed. Chromatographic identification revealed that the major sulfur-containing metabolites of phenylethyl bromide in rat and rabbit urine were N-acetyl-S-β-hydroxyphenylethyl-L-cysteine (hydroxyphenylethyl mercaptouric acid) and N-acetyl-S-phenylethyl-L-cysteine (phenylethyl mercaptouric acid). The amounts of phenylethyl mercaptouric acid and hydroxyphenylethyl mercaptouric acid excreted in the urine of rabbits and rats administered via gastric tube were 11.8 and 6.1, and 14.2 and 1.9, respectively, of the administered dose. Rats converted phenylethyl cysteine and phenylethyl mercaptouric acid to N-acetyl-S-β-hydroxyphenylethyl-L-cysteine in liver slices. (2-Bromoethyl)benzene has a molecular weight of 185.06 and molecular formula C8H9Br. Purity: 98%. Storage: keep in a cool, dry place protected from light and moisture. The compound is a liquid at room temperature. Solubility: soluble in common organic solvents. The compound is stable under recommended storage conditions. |
| Toxicity/Toxicokinetics |
(2-Bromoethyl)benzene is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Brominated 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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| Additional Infomation |
structure
(2-Bromoethyl)benzene (CAS 103-63-9) is also known as phenethyl bromide and β-bromoethylbenzene. It is used in the synthesis of sulforaphane derivatives as potential antitumor agents and in the synthesis of caspase-3-inhibitors. It is used in the preparation of phenelzine and as a starting material for beta-phenethyl derivatives and active pharmaceutical ingredients. It can be used as a precursor for fentanyl synthesis. |
| Molecular Formula |
C8H9BR
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|---|---|
| Molecular Weight |
185.06
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| Exact Mass |
183.988
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| CAS # |
103-63-9
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| PubChem CID |
7666
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
220.5±0.0 °C at 760 mmHg
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| Melting Point |
-67.5 °C
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| Flash Point |
89.4±0.0 °C
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| Vapour Pressure |
0.2±0.4 mmHg at 25°C
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| Index of Refraction |
1.556
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| LogP |
3.09
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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 |
2
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| Heavy Atom Count |
9
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| Complexity |
65
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| Defined Atom Stereocenter Count |
0
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| SMILES |
BrCCC1=CC=CC=C1
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| InChi Key |
WMPPDTMATNBGJN-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
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| Chemical Name |
2-bromoethylbenzene
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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 | 5.4037 mL | 27.0183 mL | 54.0365 mL | |
| 5 mM | 1.0807 mL | 5.4037 mL | 10.8073 mL | |
| 10 mM | 0.5404 mL | 2.7018 mL | 5.4037 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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