Cas no 455-94-7 (Benzene, 1-(fluoromethyl)-3-nitro-)

Benzene, 1-(fluoromethyl)-3-nitro-, is a fluorinated nitroaromatic compound with applications in organic synthesis and pharmaceutical intermediates. Its key advantages include the presence of both a fluoromethyl and a nitro group, which enhance reactivity in nucleophilic substitution and electrophilic aromatic substitution reactions. The fluoromethyl group offers improved metabolic stability and lipophilicity, making it valuable in drug design. The nitro group serves as a versatile functional group for further derivatization, such as reduction to amines or participation in condensation reactions. This compound’s well-defined structure and high purity make it suitable for precise synthetic applications in research and industrial settings.
Benzene, 1-(fluoromethyl)-3-nitro- structure
455-94-7 structure
Product Name:Benzene, 1-(fluoromethyl)-3-nitro-
CAS No:455-94-7
MF:C7H6FNO2
MW:155.126445293427
CID:1517120
PubChem ID:13117968
Update Time:2025-11-02

Benzene, 1-(fluoromethyl)-3-nitro- Chemical and Physical Properties

Names and Identifiers

    • Benzene, 1-(fluoromethyl)-3-nitro-
    • α-Fluoro-3-nitrotoluene
    • 455-94-7
    • 1-(fluoromethyl)-3-nitrobenzene
    • SCHEMBL1162739
    • DTXSID901304141
    • PS-10588
    • AKOS037655348
    • 3-Nitrobenzyl fluoride
    • MFCD22053312
    • Inchi: 1S/C7H6FNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
    • InChI Key: LMBGIKKCVSXJER-UHFFFAOYSA-N
    • SMILES: FCC1C=CC=C(C=1)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 155.03828
  • Monoisotopic Mass: 155.03825660g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 146
  • 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: 2.2
  • Topological Polar Surface Area: 45.8?2

Experimental Properties

  • PSA: 43.14

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Additional information on Benzene, 1-(fluoromethyl)-3-nitro-

Benzene, 1-(fluoromethyl)-3-nitro- (CAS No. 455-94-7): Properties, Applications, and Industry Insights

Benzene, 1-(fluoromethyl)-3-nitro- (CAS No. 455-94-7) is a specialized aromatic compound that has garnered significant attention in the chemical and pharmaceutical industries. With its unique molecular structure featuring a fluoromethyl group and a nitro substituent, this compound serves as a versatile intermediate in organic synthesis. Researchers and manufacturers are increasingly exploring its potential due to its reactivity and applicability in advanced chemical processes.

The compound's chemical formula is C7H6FNO2, and it is characterized by a molecular weight of 155.13 g/mol. Its distinct properties, such as moderate solubility in organic solvents and stability under controlled conditions, make it a valuable component in fine chemical synthesis. The presence of both fluorine and nitro groups enhances its utility in reactions requiring selective functionalization.

One of the most common queries in search engines and AI-driven platforms revolves around the "synthesis of Benzene, 1-(fluoromethyl)-3-nitro-." This reflects the growing interest in sustainable and efficient synthetic routes. Recent advancements in green chemistry have prompted researchers to explore catalytic methods and solvent-free reactions to produce this compound with higher yields and lower environmental impact.

In the pharmaceutical sector, Benzene, 1-(fluoromethyl)-3-nitro- is often discussed in the context of "drug intermediate applications." Its structural motifs are pivotal in the development of bioactive molecules, particularly those targeting neurological and inflammatory conditions. The fluorine atom, in particular, is known to improve metabolic stability and bioavailability, making it a sought-after feature in modern drug design.

Another trending topic is the "safety and handling of fluorinated nitrobenzenes." While Benzene, 1-(fluoromethyl)-3-nitro- is not classified under hazardous categories, proper storage and handling protocols are essential to ensure workplace safety. Users frequently search for guidelines on personal protective equipment (PPE) and compatibility with other chemicals, highlighting the need for clear, accessible information.

The agrochemical industry also benefits from derivatives of Benzene, 1-(fluoromethyl)-3-nitro-, particularly in the formulation of pesticides and herbicides. Its role in enhancing the efficacy of crop protection agents aligns with the global push toward sustainable agriculture. Searches for "fluoro-nitro compounds in agriculture" have surged, reflecting this intersection of chemistry and environmental science.

From a market perspective, the demand for Benzene, 1-(fluoromethyl)-3-nitro- is influenced by trends in specialty chemicals and custom synthesis. Companies are increasingly seeking reliable suppliers who can provide high-purity batches with consistent quality. Keywords like "buy Benzene, 1-(fluoromethyl)-3-nitro-" and "manufacturers of fluoromethyl nitrobenzene" are commonly used in procurement-related searches.

Analytical techniques such as GC-MS, HPLC, and NMR are frequently employed to characterize Benzene, 1-(fluoromethyl)-3-nitro-. These methods ensure accurate identification and purity assessment, which are critical for research and industrial applications. Online queries often include terms like "analytical methods for nitro-fluorobenzene derivatives," underscoring the importance of robust quality control.

In academic circles, the compound's reactivity patterns are a subject of ongoing study. Researchers are investigating its behavior in electrophilic and nucleophilic reactions, as well as its potential in polymer chemistry. The keyword "reaction mechanisms of 1-(fluoromethyl)-3-nitrobenzene" is frequently encountered in scholarly databases and search engines.

Looking ahead, innovations in catalysis and process optimization are expected to further elevate the relevance of Benzene, 1-(fluoromethyl)-3-nitro-. As industries prioritize efficiency and sustainability, this compound is poised to play a pivotal role in next-generation chemical solutions. Its integration into circular economy models and green chemistry initiatives will likely dominate future discussions.

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