Cas no 189161-09-9 (3-Chloro-5-methylbenzonitrile)

3-Chloro-5-methylbenzonitrile is a versatile organic compound with the molecular formula C8H6ClN. It features a benzonitrile core substituted with a chloro group at the 3-position and a methyl group at the 5-position, making it a valuable intermediate in synthetic chemistry. This compound is particularly useful in pharmaceutical and agrochemical applications due to its reactive nitrile and halogen functionalities, which facilitate further derivatization. Its stable aromatic structure ensures compatibility with a range of reaction conditions, including cross-coupling and nucleophilic substitution. The compound’s well-defined purity and consistent quality make it a reliable choice for research and industrial-scale synthesis.
3-Chloro-5-methylbenzonitrile structure
3-Chloro-5-methylbenzonitrile structure
Product Name:3-Chloro-5-methylbenzonitrile
CAS No:189161-09-9
MF:C8H6ClN
MW:151.592940807343
MDL:MFCD09800704
CID:822278
PubChem ID:10487036
Update Time:2025-08-04

3-Chloro-5-methylbenzonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-Chloro-5-methylbenzonitrile
    • 3-chloro-5-methyl-benzonitrile
    • Benzonitrile,3-chloro-5-methyl
    • CL8192
    • 189161-09-9
    • AKOS006326286
    • DTXSID10440635
    • SCHEMBL409188
    • Z1198224823
    • VQMCGWDQAVDACL-UHFFFAOYSA-N
    • MFCD09800704
    • EN300-113436
    • Benzonitrile, 3-chloro-5-methyl-
    • FS-2134
    • SY041731
    • DB-011172
    • CS-0134444
    • XH0620
    • MDL: MFCD09800704
    • Inchi: 1S/C8H6ClN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
    • InChI Key: VQMCGWDQAVDACL-UHFFFAOYSA-N
    • SMILES: ClC1C=C(C#N)C=C(C)C=1

Computed Properties

  • Exact Mass: 151.01900
  • Monoisotopic Mass: 151.0188769g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 0
  • Complexity: 158
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.6
  • Topological Polar Surface Area: 23.8?2

Experimental Properties

  • Color/Form: No data available
  • Density: 1.19±0.1 g/cm3 (20 oC 760 Torr),
  • Melting Point: 61-63 oC
  • Boiling Point: 237.6±20.0 oC (760 Torr),
  • Flash Point: 95.4±16.8 oC,
  • Solubility: Very slightly soluble (0.17 g/l) (25 o C),
  • PSA: 23.79000
  • LogP: 2.52008

3-Chloro-5-methylbenzonitrile Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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3-Chloro-5-methylbenzonitrile Production Method

3-Chloro-5-methylbenzonitrile Suppliers

Amadis Chemical Company Limited
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Audited Supplier Audited Supplier
(CAS:189161-09-9)3-Chloro-5-methylbenzonitrile
Order Number:A11612
Stock Status:in Stock
Quantity:5.0g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 00:05
Price ($):204.0

Additional information on 3-Chloro-5-methylbenzonitrile

Introduction to 3-Chloro-5-methylbenzonitrile (CAS No. 189161-09-9)

3-Chloro-5-methylbenzonitrile, with the chemical formula C?H?ClN, is a significant intermediate in the field of organic synthesis and pharmaceutical development. This compound, identified by its CAS number 189161-09-9, has garnered attention due to its versatile applications in the synthesis of various bioactive molecules. Its molecular structure, featuring a chloro substituent at the 3-position and a methyl group at the 5-position of a benzonitrile core, makes it a valuable building block for medicinal chemists and synthetic organic chemists.

The utility of 3-Chloro-5-methylbenzonitrile stems from its reactivity, which allows for further functionalization through nucleophilic substitution, cross-coupling reactions, and other transformations. In recent years, this compound has been increasingly utilized in the development of novel pharmaceuticals, agrochemicals, and specialty chemicals. Its role in synthesizing complex molecules has been highlighted in several cutting-edge research studies.

One of the most notable applications of 3-Chloro-5-methylbenzonitrile is in the synthesis of active pharmaceutical ingredients (APIs). Researchers have leveraged its structural features to develop new drugs targeting various therapeutic areas. For instance, studies have demonstrated its use in constructing heterocyclic scaffolds that are prevalent in modern drug candidates. The benzonitrile moiety, in particular, is a common pharmacophore found in many bioactive compounds, contributing to their binding affinity and biological activity.

Recent advancements in medicinal chemistry have shown that 3-Chloro-5-methylbenzonitrile can be incorporated into drug molecules to enhance their pharmacokinetic properties. By serving as a precursor for more complex structures, this compound enables the design of drugs with improved solubility, metabolic stability, and target specificity. For example, derivatives of 3-Chloro-5-methylbenzonitrile have been explored as potential inhibitors of enzymes involved in inflammatory pathways, offering promising leads for treating chronic diseases.

The synthetic versatility of 3-Chloro-5-methylbenzonitrile has also been highlighted in studies focusing on agrochemical development. Its ability to undergo diverse chemical transformations makes it a valuable starting material for creating novel pesticides and herbicides. These compounds are essential for modern agriculture, helping to protect crops from pests and diseases while minimizing environmental impact. The incorporation of 3-Chloro-5-methylbenzonitrile into agrochemical formulations has led to the discovery of new compounds with enhanced efficacy and reduced toxicity.

In addition to pharmaceuticals and agrochemicals, 3-Chloro-5-methylbenzonitrile has found applications in the synthesis of specialty chemicals. Its use as a building block in fine chemical manufacturing has enabled the production of high-value compounds used in fragrances, dyes, and polymers. The ability to modify its structure through various chemical reactions allows for the creation of tailored products with specific properties.

The chemical industry continues to explore new ways to utilize 3-Chloro-5-methylbenzonitrile, driven by its cost-effectiveness and ease of handling. Advances in catalytic processes have further enhanced its synthetic utility, making it an indispensable tool for chemists working on complex molecular architectures. These developments underscore the importance of intermediates like 3-Chloro-5-methylbenzonitrile (CAS No. 189161-09-9) in driving innovation across multiple sectors.

Future research directions may focus on optimizing synthetic routes for 3-Chloro-5-methylbenzonitrile, aiming to improve yield and reduce environmental impact. Additionally, exploring its applications in emerging fields such as materials science could open up new avenues for its use. As our understanding of molecular interactions grows, so too will the demand for versatile intermediates like 3-Chloro-5-methylbenzonitrile, reinforcing its role as a cornerstone of modern chemical synthesis.

In conclusion, 3-Chloro-5-methylbenzonitrile is a multifaceted compound with broad applications across pharmaceuticals, agrochemicals, and specialty chemicals. Its unique structural features and reactivity make it an invaluable intermediate for synthetic chemists. As research progresses, we can expect to see even more innovative uses for this compound, further solidifying its importance in the chemical industry.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:189161-09-9)3-Chloro-5-methylbenzonitrile
A11612
Purity:99%
Quantity:5.0g
Price ($):204.0
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