Cas no 39974-35-1 (2-Chloro-1-nitro-3-(trifluoromethyl)benzene)

2-Chloro-1-nitro-3-(trifluoromethyl)benzene is a halogenated nitroaromatic compound featuring a trifluoromethyl substituent, which enhances its reactivity and utility in organic synthesis. The presence of both chloro and nitro groups at adjacent positions on the benzene ring makes it a versatile intermediate for nucleophilic substitution reactions, particularly in the preparation of agrochemicals, pharmaceuticals, and specialty chemicals. The electron-withdrawing trifluoromethyl group further stabilizes reactive intermediates, facilitating selective functionalization. This compound is valued for its high purity and consistent performance in synthetic applications, including the synthesis of heterocycles and fluorinated derivatives. Its stability under standard storage conditions ensures reliable handling in industrial and laboratory settings.
2-Chloro-1-nitro-3-(trifluoromethyl)benzene structure
39974-35-1 structure
Product Name:2-Chloro-1-nitro-3-(trifluoromethyl)benzene
CAS No:39974-35-1
MF:C7H3ClF3NO2
MW:225.552431344986
MDL:MFCD14525509
CID:315967
PubChem ID:329765180
Update Time:2025-05-23

2-Chloro-1-nitro-3-(trifluoromethyl)benzene Chemical and Physical Properties

Names and Identifiers

    • 2-Chloro-1-nitro-3-(trifluoromethyl)benzene
    • 2-Chloro-3-nitrobenzotrifluoride
    • Benzene,2-chloro-1-nitro-3-(trifluoromethyl)-
    • 1-Chloro-2-nitro-6-(trifluoromethyl)benzene
    • 2-chloro-3-trifluoromethylnitrobenzene
    • EINECS 254-724-9
    • Benzene, 2-chloro-1-nitro-3-(trifluoromethyl)-
    • 2-nitro-6-(trifluoromethyl)chlorobenzene
    • o-chloronitrobenzotrifluoride
    • ZB1006
    • 5279AB
    • STL555096
    • BBL101300
    • TRA0008781
    • AM62314
    • FCH1383940
    • PC408289
    • 2-Chlor
    • TWABRHQBRWLSSE-UHFFFAOYSA-N
    • FT-0764714
    • 2-Chloro-3-nitrobenzotrifluoride, 97%
    • NS00057818
    • DTXSID30193010
    • 39974-35-1
    • AKOS005258077
    • A873517
    • SCHEMBL9175349
    • CS-W013038
    • MFCD14525509
    • AS-65884
    • DA-18197
    • DTXCID40115501
    • MDL: MFCD14525509
    • Inchi: 1S/C7H3ClF3NO2/c8-6-4(7(9,10)11)2-1-3-5(6)12(13)14/h1-3H
    • InChI Key: TWABRHQBRWLSSE-UHFFFAOYSA-N
    • SMILES: ClC1C(=CC=CC=1C(F)(F)F)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 224.98000
  • Monoisotopic Mass: 224.980441
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 0
  • Complexity: 228
  • 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
  • Topological Polar Surface Area: 45.8
  • XLogP3: 3.3

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 1.5±0.1 g/cm3
  • Melting Point: 25-30?°C
  • Boiling Point: 234.6±35.0 °C at 760 mmHg
  • Flash Point: Degrees Fahrenheit:>230°F
    Degrees Celsius:>110°C
  • Refractive Index: 1.493
  • PSA: 45.82000
  • LogP: 3.79020
  • Vapor Pressure: No data available

2-Chloro-1-nitro-3-(trifluoromethyl)benzene Security Information

2-Chloro-1-nitro-3-(trifluoromethyl)benzene Customs Data

  • HS CODE:2904909090
  • Customs Data:

    China Customs Code:

    2904909090

    Overview:

    2904909090 Sulfonation of other hydrocarbons\nitrification\Nitrosative derivative(Whether halogenated or not). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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Additional information on 2-Chloro-1-nitro-3-(trifluoromethyl)benzene

2-Chloro-1-nitro-3-(trifluoromethyl)benzene: A Comprehensive Overview

2-Chloro-1-nitro-3-(trifluoromethyl)benzene, also known by its CAS number 39974-35-1, is a highly specialized aromatic compound that has garnered significant attention in the fields of organic chemistry, materials science, and pharmacology. This compound is characterized by its unique substitution pattern, featuring a chlorine atom at the 2-position, a nitro group at the 1-position, and a trifluoromethyl group at the 3-position on a benzene ring. The combination of these substituents imparts distinctive electronic and steric properties, making it a valuable building block in various chemical syntheses and applications.

The synthesis of 2-Chloro-1-nitro-3-(trifluoromethyl)benzene typically involves multi-step reactions, often starting from chlorobenzene derivatives. Recent advancements in catalytic methods have enabled more efficient and selective pathways for its preparation. For instance, researchers have explored the use of transition metal catalysts to facilitate coupling reactions, significantly improving yield and purity. These developments underscore the importance of this compound as a versatile precursor in organic synthesis.

In terms of physical properties, 2-Chloro-1-nitro-3-(trifluoromethyl)benzene exhibits a high melting point due to its strong intermolecular hydrogen bonding and aromaticity. Its solubility in organic solvents is moderate, making it suitable for various solution-based reactions. The compound's stability under thermal and oxidative conditions has been extensively studied, revealing its potential for use in high-performance materials such as polymers and coatings.

The electronic properties of 2-Chloro-1-nitro-3-(trifluoromethyl)benzene are heavily influenced by the electron-withdrawing groups present on the benzene ring. The nitro group at the 1-position significantly deactivates the ring, reducing its reactivity towards electrophilic substitution. Conversely, the trifluoromethyl group at the 3-position introduces additional electron withdrawal effects, further modulating the compound's reactivity. These characteristics make it an ideal candidate for applications requiring precise control over chemical reactivity.

Recent studies have highlighted the role of 2-Chloro-1-nitro-3-(trifluoromethyl)benzene in drug discovery and development. Its ability to act as a bioisostere in medicinal chemistry has led to its incorporation into several lead compounds targeting various therapeutic areas. For example, researchers have utilized this compound as a scaffold for designing inhibitors of kinase enzymes, which are critical in cancer treatment.

In addition to its role in pharmaceuticals, 2-Chloro-1-nitro-3-(trifluoromethyl)benzene has found applications in agrochemicals and industrial chemicals. Its unique reactivity profile makes it valuable in synthesizing herbicides and fungicides with enhanced efficacy and selectivity. Furthermore, its use in polymer chemistry has been explored for developing advanced materials with tailored mechanical and thermal properties.

The environmental impact of 2-Chloro-1-nitro-3-(trifluoromethyl)benzene has also been a topic of recent research. Studies indicate that while it is stable under normal conditions, prolonged exposure to harsh environments can lead to degradation products that may pose ecological risks. Regulatory frameworks are increasingly emphasizing the need for sustainable practices in handling such compounds to minimize their environmental footprint.

In conclusion, 2-Chloro-1-nitro-3-(trifluoromethyl)benzene, with its CAS number 39974-35-1, stands as a pivotal compound in modern chemistry. Its versatile properties and wide-ranging applications continue to drive innovation across multiple disciplines. As research advances, this compound is expected to play an even more significant role in addressing challenges in medicine, agriculture, and materials science.

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