Cas no 21423-81-4 (3-Chloro-4-methylbenzonitrile)

3-Chloro-4-methylbenzonitrile is a versatile aromatic nitrile compound characterized by the presence of a chloro and methyl substituent on the benzene ring. Its molecular structure, C8H6ClN, lends itself to applications in organic synthesis, particularly as an intermediate in pharmaceuticals, agrochemicals, and specialty chemicals. The electron-withdrawing nitrile group and the chloro-methyl substitution pattern enhance its reactivity in cross-coupling reactions, nucleophilic substitutions, and cyclization processes. This compound exhibits high purity and stability, making it suitable for precise synthetic applications. Its well-defined chemical properties facilitate controlled functionalization, contributing to its utility in the development of complex molecular architectures.
3-Chloro-4-methylbenzonitrile structure
3-Chloro-4-methylbenzonitrile structure
Product Name:3-Chloro-4-methylbenzonitrile
CAS No:21423-81-4
MF:C8H6ClN
MW:151.592940807343
MDL:MFCD00001799
CID:280308
PubChem ID:88894
Update Time:2025-10-30

3-Chloro-4-methylbenzonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-Chloro-4-methylbenzonitrile
    • Benzonitrile,3-chloro-4-methyl-
    • 2-Chloro-4-cyanotoluene
    • 3-Chlor-4-methyl-benzonitril
    • 3-chloro-4-methyl-benzonitrile
    • 3-chloro-4-methylcyanobenzene
    • 3-Chloro-p-tolunitrile
    • 3-chloro-p-toluonitrile
    • Benzonitrile,3-chloro-4-methyl
    • 3-Chloro-4-methylaminobenzoate
    • EINECS 244-381-3
    • Z1097119561
    • FS-2531
    • A21146
    • 4-methyl-3-chlorobenzonitrile
    • GEO-04031
    • FT-0638118
    • 9NV76ZQA7A
    • EN300-93964
    • SY017062
    • NS00026862
    • SCHEMBL171602
    • AKOS009158650
    • AI3-34985
    • InChI=1/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H
    • AC-26123
    • MFCD00001799
    • CS-W016310
    • 21423-81-4
    • A841127
    • Benzonitrile, 3-chloro-4-methyl-
    • Benzonitrile, 3-chloro-4-methyl-;3-chloro-p-toluonitrile;3-chloro-4-methyl-benzenecarbonitrile
    • 3-Chloro-4-methylbenzonitrile, 97%
    • J-014049
    • CL8189
    • DTXSID50175696
    • AM61399
    • DB-030913
    • MDL: MFCD00001799
    • Inchi: 1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
    • InChI Key: INEMHABDFCKBID-UHFFFAOYSA-N
    • SMILES: ClC1C=C(C#N)C=CC=1C

Computed Properties

  • Exact Mass: 151.01900
  • Monoisotopic Mass: 151.019
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 23.8A^2

Experimental Properties

  • Color/Form: {"from":"zh","to":"en","trans_result":[{"src":"\u672a\u786e\u5b9a","dst":"Not determined"},{"src":"2.\u00a0\u5bc6\u5ea6\uff08g\/mL,25\/4\u2103\uff09","dst":"2. density (g\/ml, 25\/4 \u2103)"}]}
  • Density: 1.19
  • Melting Point: 47.0 to 51.0 deg-C
  • Boiling Point: 90°C/2mmHg(lit.)
  • Flash Point: Fahrenheit: 183.2 ° f < br / > Celsius: 84 ° C < br / >
  • Refractive Index: 1.553
  • PSA: 23.79000
  • LogP: 2.52008

3-Chloro-4-methylbenzonitrile Security Information

  • Symbol: GHS02
  • Prompt:warning
  • Signal Word:Warning
  • Hazard Statement: H228
  • Warning Statement: P210
  • Hazardous Material transportation number:UN 1325 4.1/PG 2
  • WGK Germany:3
  • Hazard Category Code: 11
  • Safety Instruction: S36
  • Hazardous Material Identification: Xi
  • Storage Condition:Store at room temperature

3-Chloro-4-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-4-methylbenzonitrile Production Method

Additional information on 3-Chloro-4-methylbenzonitrile

3-Chloro-4-methylbenzonitrile (CAS No. 21423-81-4): An Overview of Its Properties, Applications, and Recent Research

3-Chloro-4-methylbenzonitrile (CAS No. 21423-81-4) is a versatile organic compound that has garnered significant attention in the fields of chemistry, pharmaceuticals, and materials science. This compound is characterized by its unique molecular structure, which consists of a benzene ring substituted with a chlorine atom at the 3-position and a methyl group at the 4-position, along with a cyano group attached to the benzene ring. The combination of these functional groups imparts distinct chemical and physical properties to 3-Chloro-4-methylbenzonitrile, making it a valuable intermediate in various synthetic processes.

The chemical formula of 3-Chloro-4-methylbenzonitrile is C8H6ClN, and it has a molecular weight of approximately 157.59 g/mol. The compound is typically a white to off-white crystalline solid at room temperature, with a melting point ranging from 67 to 70°C. It is slightly soluble in water but exhibits good solubility in organic solvents such as ethanol, acetone, and dichloromethane. These solubility properties make it suitable for use in a wide range of chemical reactions and processes.

In the realm of organic synthesis, 3-Chloro-4-methylbenzonitrile serves as an important building block for the synthesis of more complex molecules. Its reactivity is primarily centered around the cyano group, which can undergo various transformations such as hydrolysis to form carboxylic acids, reduction to form primary amines, and nucleophilic substitution reactions. These transformations are crucial in the development of pharmaceuticals, agrochemicals, and other fine chemicals.

One of the key applications of 3-Chloro-4-methylbenzonitrile is in the pharmaceutical industry. It is used as an intermediate in the synthesis of several drugs, including those with anti-inflammatory, analgesic, and antiviral properties. For instance, recent research has shown that derivatives of 3-Chloro-4-methylbenzonitrile exhibit potent activity against certain viral infections, making them promising candidates for the development of new antiviral therapies.

In addition to its pharmaceutical applications, 3-Chloro-4-methylbenzonitrile has also found use in materials science. Its unique electronic properties make it suitable for the synthesis of conductive polymers and other advanced materials. For example, studies have demonstrated that derivatives of 3-Chloro-4-methylbenzonitrile can be incorporated into polymer chains to enhance their electrical conductivity and mechanical strength. This has opened up new possibilities for applications in electronic devices and energy storage systems.

The environmental impact of 3-Chloro-4-methylbenzonitrile is another area of ongoing research. While it is generally considered safe for industrial use when proper handling protocols are followed, there is a growing interest in understanding its potential effects on ecosystems and human health. Recent studies have focused on evaluating the biodegradability and toxicity of this compound to ensure its safe use in various applications.

In conclusion, 3-Chloro-4-methylbenzonitrile (CAS No. 21423-81-4) is a multifaceted compound with a wide range of applications in chemistry, pharmaceuticals, and materials science. Its unique chemical structure and reactivity make it an invaluable intermediate in synthetic processes, contributing to the development of new drugs, advanced materials, and other innovative products. As research continues to uncover new possibilities for its use, 3-Chloro-4-methylbenzonitrile is likely to remain an important player in these fields.

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