Cas no 54454-12-5 (3-Chloro-2-methylbenzonitrile)

3-Chloro-2-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, offers reactive sites suitable for further functionalization, making it valuable in organic synthesis and pharmaceutical intermediates. The chloro group enhances electrophilic substitution reactivity, while the nitrile group provides a handle for nucleophilic addition or conversion to other functional groups. This compound is particularly useful in the development of agrochemicals, dyes, and specialty chemicals due to its stability and compatibility with various reaction conditions. Its well-defined purity and consistent performance make it a reliable choice for research and industrial applications.
3-Chloro-2-methylbenzonitrile structure
3-Chloro-2-methylbenzonitrile structure
Product Name:3-Chloro-2-methylbenzonitrile
CAS No:54454-12-5
MF:C8H6ClN
MW:151.592940807343
MDL:MFCD00045598
CID:89810
PubChem ID:521508
Update Time:2025-05-20

3-Chloro-2-methylbenzonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-Chloro-2-methylbenzonitrile
    • 3-Chloro-o-tolunitrile
    • 2-methyl-3-chlorobenzonitrile
    • FKFZTNLSUJCIMG-UHFFFAOYSA-N
    • PubChem23847
    • 6-chloro-2-cyanotoluene
    • 2-Chloro-6-cyanotoluene
    • 3-chloro-2-methyl-benzonitrile
    • 2-methyl-3-chloro-benzonitrile
    • Benzonitrile,3-chloro-2-methyl-
    • Benzonitrile, 3-chloro-2-methyl-
    • 3-chloro-2-methylbenzenecarbonitrile
    • 7875AB
    • CL8188
    • 54454-12-5
    • FT-0615354
    • CS-W010960
    • FS-2542
    • MFCD00045598
    • SY106505
    • DTXSID90334664
    • EN300-2493034
    • A830192
    • AKOS006228592
    • J-512200
    • SCHEMBL102325
    • 2-Methylo-3-Chlorobemzonitrile
    • DTXCID00285754
    • DB-052576
    • MDL: MFCD00045598
    • Inchi: 1S/C8H6ClN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
    • InChI Key: FKFZTNLSUJCIMG-UHFFFAOYSA-N
    • SMILES: ClC1=CC=CC(C#N)=C1C
    • BRN: 2613370

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
  • Surface Charge: 0
  • Tautomer Count: nothing

Experimental Properties

  • Color/Form: Melting state
  • Density: 1.19
  • Melting Point: 34-36°C
  • Boiling Point: 227 oC
  • Flash Point: 87 oC
  • Refractive Index: 1.5480
  • PSA: 23.79000
  • LogP: 2.52008
  • Solubility: Insoluble

3-Chloro-2-methylbenzonitrile Security Information

  • Hazard Statement: Irritant
  • Hazardous Material transportation number:3276
  • Hazard Category Code: 20/21/22-36/37/38
  • Safety Instruction: S28-S36/37
  • Hazardous Material Identification: Xn
  • Packing Group:III
  • Hazard Level:6.1
  • Safety Term:6.1
  • Packing Group:III
  • Risk Phrases:R20/21/22
  • HazardClass:6.1
  • PackingGroup:III

3-Chloro-2-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-2-methylbenzonitrile Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:54454-12-5)3-Chloro-2-methylbenzonitrile
Order Number:A830192
Stock Status:in Stock
Quantity:100g
Purity:99%
Pricing Information Last Updated:Monday, 2 September 2024 15:15
Price ($):458.0

Additional information on 3-Chloro-2-methylbenzonitrile

3-Chloro-2-methylbenzonitrile: A Comprehensive Overview

3-Chloro-2-methylbenzonitrile, also known by its CAS number 54454-12-5, is a chemical compound that has garnered significant attention in the fields of organic chemistry and materials science. This compound is characterized by its unique structure, which includes a benzonitrile group substituted with a chlorine atom at the 3-position and a methyl group at the 2-position. The combination of these substituents imparts distinctive chemical properties, making it a valuable molecule for various applications.

The synthesis of 3-Chloro-2-methylbenzonitrile typically involves multi-step organic reactions. Recent advancements in synthetic methodologies have enabled more efficient and environmentally friendly routes to this compound. For instance, researchers have explored the use of catalytic systems and microwave-assisted synthesis to optimize reaction conditions, thereby reducing production costs and minimizing waste. These developments highlight the ongoing efforts to enhance the sustainability of chemical manufacturing processes.

3-Chloro-2-methylbenzonitrile exhibits interesting electronic properties due to the electron-withdrawing effects of the cyano group and the electron-donating effects of the methyl group. These properties make it a promising candidate for applications in electronic materials, such as organic semiconductors and conductive polymers. Recent studies have demonstrated its potential as a building block for constructing advanced materials with tailored electronic characteristics.

In addition to its role in materials science, 3-Chloro-2-methylbenzonitrile has also been investigated for its biological activity. Researchers have explored its potential as a lead compound in drug discovery, particularly in the development of anticancer agents. Preclinical studies suggest that this compound may possess cytotoxic effects against certain cancer cell lines, although further research is needed to validate these findings and explore its mechanism of action.

The versatility of 3-Chloro-2-methylbenzonitrile extends to its use as an intermediate in organic synthesis. Its ability to undergo various functional group transformations makes it a valuable starting material for constructing more complex molecules. For example, it can be used in nucleophilic substitution reactions or as a precursor for synthesizing heterocyclic compounds.

In terms of environmental considerations, recent studies have focused on understanding the fate and toxicity of 3-Chloro-2-methylbenzonitrile in aquatic ecosystems. These studies are crucial for assessing its potential impact on the environment and guiding regulatory decisions regarding its use and disposal.

In conclusion, 3-Chloro-2-methylbenzonitrile, with its CAS number 54454-12-5, is a multifaceted compound with applications spanning organic chemistry, materials science, and pharmacology. Its unique structure and properties continue to inspire innovative research, driving advancements in various scientific domains.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:54454-12-5)3-Chloro-2-methylbenzonitrile
A830192
Purity:99%
Quantity:100g
Price ($):458.0
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