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| Other Sizes |
| Targets |
4-Chlorobenzyl cyanide is an intermediate for the preparation of pyrethroid insecticides (fenvalerate and deltamethrin) and the pharmaceutical pyrimethamine. The compound's primary targets are related to insect nervous systems (for pyrethroid insecticides) and parasitic enzymes (for pyrimethamine). As a synthetic intermediate, it does not have direct biological targets. The nitrile group can be hydrolyzed or reduced to generate carboxylic acids or amines, respectively, enabling further functionalization. The compound's chlorophenyl moiety contributes to the biological activity of its downstream products.
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| ln Vitro |
In vitro, 4-chlorobenzyl cyanide is used as a pharmaceutical and agrochemical intermediate. It is used in the preparation of 3-methyl-2-(4-chlorophenyl)butyric acid, a precursor for pyrethroid insecticides. The compound is also used in medicine for the preparation of pyrimethamine. It serves as a building block in organic synthesis. Cellular assays are typically performed on the final compounds synthesized from this intermediate rather than on the intermediate itself. The compound's reactivity allows for various chemical transformations.
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| ln Vivo |
In vivo data for 4-chlorobenzyl cyanide is limited, as it is primarily a research reagent and synthetic intermediate. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. However, pyrethroid insecticides and pyrimethamine synthesized using this intermediate have well-established in vivo activities. The compound's primary value lies in its use as a synthetic intermediate for preparing various pharmaceuticals and agrochemicals. Specific in vivo data for the parent compound is not available in the public literature.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 4-chlorobenzyl cyanide are not typically performed, as it is primarily a synthetic intermediate. The compound is used as a building block in organic synthesis to prepare pyrethroid insecticides and pyrimethamine. A typical assay involves using the compound in chemical reactions. The compound is dissolved in organic solvents such as ethanol or dichloromethane. The resulting products can be evaluated for biological activity. Enzyme inhibition or receptor binding assays can be performed on the final synthesized compounds. IC₅₀ or binding affinity values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for 4-chlorobenzyl cyanide are not standard, as the compound is primarily a synthetic intermediate. The compound is used in the preparation of pyrethroid insecticides and pyrimethamine. A typical protocol for evaluating pyrethroid insecticides involves culturing insect cells or testing on insects. For pyrimethamine, antiparasitic activity is evaluated in cell-based assays using parasite-infected cells. Cells are treated with synthesized compounds at varying concentrations. Parasite growth or viability is assessed. IC₅₀ values are calculated from dose-response curves.
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| Animal Protocol |
In vivo animal studies for 4-chlorobenzyl cyanide are not standard, as it is a synthetic intermediate rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. Any animal studies would typically be conducted on the final pyrethroid insecticides or pyrimethamine synthesized using this building block. These studies would evaluate insecticidal efficacy or antiparasitic activity in appropriate animal models. The compound's primary value lies in its use as a synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 4-chlorobenzyl cyanide is limited, as it is primarily a research reagent. The compound has a molecular weight of 151.59 g/mol and a molecular formula of C₈H₆ClN. It is a solid at room temperature with a melting point of 25-28°C and a boiling point of 265-267°C. It has a density of 1.19 g/mL at 20°C and is insoluble in water with a solubility of 0.3 g/L. It is stored in a sealed, dry container at room temperature. As a nitrile, it may undergo metabolic hydrolysis to the corresponding acid. Specific ADME data is not available.
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| Toxicity/Toxicokinetics |
4-Chlorobenzyl cyanide is classified as a dangerous substance with signal word "Danger". Hazard statements include H300 (fatal if swallowed), H315 (causes skin irritation), H319 (causes serious eye irritation), and H335 (may cause respiratory irritation). Precautionary statements include P301+P310+P330. The compound has an IDLH of 25 mg/m³. Standard safety precautions include handling with appropriate personal protective equipment in a well-ventilated area. The compound should be stored in a sealed, dry container at room temperature away from incompatible materials.
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| Additional Infomation |
4-Chlorophenylacetonitrile is a nitrile formed by replacing one hydrogen atom in the acetonitrile molecule with a p-chlorophenyl group. It belongs to the monochlorobenzene class of compounds and is also a type of nitrile. Its functional group is related to acetonitrile.
4-Chlorobenzyl cyanide ((4-Chlorophenyl)acetonitrile, CAS 140-53-4) is a biochemical reagent with the molecular formula C₈H₆ClN. It is an intermediate for the preparation of pyrethroid insecticides (fenvalerate and deltamethrin) and the pharmaceutical pyrimethamine. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent. |
| Molecular Formula |
C8H6CLN
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|---|---|
| Molecular Weight |
151.59
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| Exact Mass |
151.018
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| CAS # |
140-53-4
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| Related CAS # |
4-Chlorobenzyl cyanide-d4;1219804-00-8
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| PubChem CID |
241582
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| Appearance |
Colorless to off-white <25°C solid powder,>28°C liquid
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
266.0±0.0 °C at 760 mmHg
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| Melting Point |
25-28 °C(lit.)
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| Flash Point |
107.7±15.4 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.549
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| LogP |
2.04
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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 |
1
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| Heavy Atom Count |
10
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| Complexity |
139
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=C(C=CC(=C1)Cl)CC#N
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| InChi Key |
IVYMIRMKXZAHRV-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
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| Chemical Name |
2-(4-chlorophenyl)acetonitrile
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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 | 6.5967 mL | 32.9837 mL | 65.9674 mL | |
| 5 mM | 1.3193 mL | 6.5967 mL | 13.1935 mL | |
| 10 mM | 0.6597 mL | 3.2984 mL | 6.5967 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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