Cas no 401-77-4 (1-Fluoro-3-(trichloromethyl)benzene)

1-Fluoro-3-(trichloromethyl)benzene is a halogenated aromatic compound characterized by the presence of a fluorine atom and a trichloromethyl group on a benzene ring. This structure imparts unique reactivity, making it a valuable intermediate in organic synthesis, particularly in the preparation of agrochemicals, pharmaceuticals, and specialty chemicals. The electron-withdrawing effects of the substituents enhance its utility in nucleophilic aromatic substitution reactions. Its stability under various conditions allows for versatile applications in cross-coupling and fluorination reactions. The compound's well-defined chemical properties ensure consistent performance in synthetic pathways, contributing to its use in research and industrial processes requiring precise functionalization of aromatic systems.
1-Fluoro-3-(trichloromethyl)benzene structure
401-77-4 structure
Product Name:1-Fluoro-3-(trichloromethyl)benzene
CAS No:401-77-4
MF:C7H4Cl3F
MW:213.464062690735
CID:82268
PubChem ID:67866
Update Time:2025-05-21

1-Fluoro-3-(trichloromethyl)benzene Chemical and Physical Properties

Names and Identifiers

    • 1-Fluoro-3-(trichloromethyl)benzene
    • 3-Fluoro-Trichlorotoluene
    • 3-Fluorobenzotrichloride
    • m-Fluorotrichlorotoluene
    • 3-Fluoro benzotrichloride
    • NS00042725
    • A824959
    • AKOS005254978
    • W-109533
    • DTXSID50193138
    • PS-10665
    • MFCD00042073
    • FT-0615721
    • SCHEMBL7062766
    • m-Fluoro-alpha,alpha,alpha-trichlorotoluene
    • 5-fluorobenzotrichloride
    • EINECS 206-931-0
    • 401-77-4
    • DB-049544
    • MDL: MFCD00042073
    • Inchi: 1S/C7H4Cl3F/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
    • InChI Key: JRTYPYSADXRJBQ-UHFFFAOYSA-N
    • SMILES: ClC(C1C=CC=C(C=1)F)(Cl)Cl

Computed Properties

  • Exact Mass: 211.93600
  • Monoisotopic Mass: 211.936
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 132
  • 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: 0A^2

Experimental Properties

  • Color/Form: Not available
  • Density: 1,441g/cm
  • Boiling Point: 119℃
  • Flash Point: 119-120°C/45mm
  • Refractive Index: 1.537
  • PSA: 0.00000
  • LogP: 3.65240
  • Solubility: Not available

1-Fluoro-3-(trichloromethyl)benzene Security Information

  • Hazard Statement: Irritant
  • Hazard Category Code: 20/22-36/37/38
  • Safety Instruction: S26-S36/37/39
  • Hazardous Material Identification: Xi
  • Safety Term:S26;S36/37/39
  • Packing Group:II
  • HazardClass:IRRITANT, IRRITANT-HARMFUL
  • PackingGroup:II
  • Packing Group:II
  • Risk Phrases:R20/21/22; R37/38; R41

1-Fluoro-3-(trichloromethyl)benzene Customs Data

  • HS CODE:2903999090
  • Customs Data:

    China Customs Code:

    2903999090

    Overview:

    2903999090 Other aromatic halogenated derivatives. 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:

    2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

1-Fluoro-3-(trichloromethyl)benzene Pricemore >>

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1-Fluoro-3-(trichloromethyl)benzene Suppliers

Suzhou Senfeida Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:401-77-4)3-FLUOROBENZOTRICHLORIDE
Order Number:sfd237
Stock Status:in Stock
Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:32
Price ($):discuss personally
Tiancheng Chemical (Jiangsu) Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:401-77-4)間氟三氯芐
Order Number:LE25871936
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 12:50
Price ($):discuss personally

Additional information on 1-Fluoro-3-(trichloromethyl)benzene

1-Fluoro-3-(trichloromethyl)benzene: A Comprehensive Overview

1-Fluoro-3-(trichloromethyl)benzene, also known by its CAS registry number CAS No. 401-77-4, is a unique organic compound with significant applications in various industrial and chemical sectors. This compound is characterized by its benzene ring structure, which is substituted with a fluorine atom at the 1-position and a trichloromethyl group at the 3-position. The combination of these substituents imparts distinct chemical properties, making it a valuable compound in numerous reactions and processes.

The synthesis of 1-Fluoro-3-(trichloromethyl)benzene involves a multi-step process, typically starting from chlorobenzene derivatives. Recent advancements in synthetic methodologies have enabled more efficient and environmentally friendly production techniques. For instance, researchers have explored the use of transition metal catalysts to facilitate the substitution reactions required for the formation of this compound. These methods not only enhance yield but also reduce the environmental footprint associated with traditional synthesis routes.

In terms of chemical properties, 1-Fluoro-3-(trichloromethyl)benzene exhibits high stability under standard conditions due to the electron-withdrawing effects of both the fluorine and trichloromethyl groups. These groups deactivate the benzene ring, making it less reactive towards electrophilic substitution reactions. However, the compound can still undergo nucleophilic aromatic substitution under specific conditions, such as high temperatures or the presence of strong bases.

The physical properties of this compound are equally noteworthy. It has a melting point of approximately -5°C and a boiling point around 185°C, making it suitable for use in various thermal processes. The compound is also relatively insoluble in water but exhibits good solubility in organic solvents such as dichloromethane and chloroform. These characteristics make it ideal for applications in organic synthesis, where precise control over solubility and reactivity is crucial.

One of the most significant applications of 1-Fluoro-3-(trichloromethyl)benzene is in the pharmaceutical industry. It serves as an intermediate in the synthesis of various drug molecules, particularly those requiring fluorinated aromatic rings. Recent studies have highlighted its role in the development of new anti-cancer agents, where its unique electronic properties contribute to enhanced bioavailability and efficacy.

In addition to pharmaceuticals, this compound finds utility in agrochemicals and materials science. For example, it is used as a precursor in the production of pesticides and herbicides, where its stability and reactivity are leveraged to create effective formulations. In materials science, researchers have explored its potential as a building block for advanced polymers and coatings, exploiting its ability to form strong covalent bonds under specific reaction conditions.

The environmental impact of 1-Fluoro-3-(trichloromethyl)benzene has also been a topic of recent research interest. Studies have shown that while the compound itself is not inherently hazardous, its degradation products may pose risks to aquatic ecosystems if not properly managed. To address this, scientists have developed novel remediation strategies, including bioremediation techniques that utilize microorganisms to break down the compound into harmless byproducts.

Looking ahead, ongoing research aims to further optimize the synthesis and application of 1-Fluoro-3-(trichloromethyl)benzene. Emerging technologies such as continuous-flow chemistry and machine learning-driven reaction optimization are expected to revolutionize its production processes. Additionally, interdisciplinary collaborations are exploring its potential in emerging fields such as nanotechnology and green chemistry.

In conclusion, 1-Fluoro-3-(trichloromethyl)benzene, with its unique chemical structure and versatile properties, remains a cornerstone in modern organic chemistry. Its wide-ranging applications across industries underscore its importance as a key building block for innovative compounds and materials. As research continues to uncover new insights into its behavior and potential uses, this compound will undoubtedly play an even more pivotal role in shaping future advancements in science and technology.

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
(CAS:401-77-4)3-FLUOROBENZOTRICHLORIDE
sfd237
Purity:99.9%
Quantity:200kg
Price ($):Inquiry
Email
Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:401-77-4)間氟三氯芐
LE25871936
Purity:99%
Quantity:25KG,200KG,1000KG
Price ($):Inquiry
Email