Cas no 64182-61-2 (1-chloro-3-fluoro-2-nitrobenzene)

1-Chloro-3-fluoro-2-nitrobenzene is a halogenated nitroaromatic compound with the molecular formula C?H?ClFNO?. This derivative of benzene features chloro, fluoro, and nitro substituents at the 1, 3, and 2 positions, respectively, imparting distinct reactivity for use in organic synthesis. Its electron-withdrawing groups enhance electrophilic substitution reactions, making it a valuable intermediate in pharmaceuticals, agrochemicals, and specialty chemicals. The compound's stability and well-defined structure allow for precise functionalization, facilitating the synthesis of complex aromatic systems. High purity grades ensure consistent performance in cross-coupling, nucleophilic displacement, and other fine chemical processes. Proper handling is advised due to its potential toxicity and reactivity.
1-chloro-3-fluoro-2-nitrobenzene structure
64182-61-2 structure
Product Name:1-chloro-3-fluoro-2-nitrobenzene
CAS No:64182-61-2
MF:C6H3ClFNO2
MW:175.544924020767
MDL:MFCD06658264
CID:58139
PubChem ID:3017500
Update Time:2025-08-03

1-chloro-3-fluoro-2-nitrobenzene Chemical and Physical Properties

Names and Identifiers

    • 2-Chloro-6-fluoronitrobenzene
    • 1-Chloro-3-fluoro-2-nitrobenzene
    • Benzene, 1-chloro-3-fluoro-2-nitro-
    • 3-chloro-1-fluoro-2-nitrobenzene
    • 1-chloro-3-fluoro-2-nitro-benzene
    • 2-FLUORO-6-CHLORONITROBENZENE
    • PubChem15675
    • KSC494C5J
    • GOIUPLBHNRTTIO-UHFFFAOYSA-N
    • SBB055342
    • AS05676
    • VZ24345
    • CM12144
    • RP23735
    • AM61616
    • TRA0041799
    • 64182-61-2
    • SY023933
    • NS00053355
    • EN300-3260108
    • AC-237
    • SCHEMBL550845
    • DTXSID00982711
    • AS-11048
    • W-104859
    • FT-0601428
    • AKOS005256261
    • EINECS 264-723-5
    • CS-W003306
    • MFCD06658264
    • DB-006078
    • DTXCID901409971
    • 1-chloro-3-fluoro-2-nitrobenzene
    • MDL: MFCD06658264
    • Inchi: 1S/C6H3ClFNO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
    • InChI Key: GOIUPLBHNRTTIO-UHFFFAOYSA-N
    • SMILES: ClC1C=CC=C(C=1[N+](=O)[O-])F

Computed Properties

  • Exact Mass: 174.98400
  • Monoisotopic Mass: 174.984
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • Complexity: 161
  • 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: 2.5

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 1.494
  • Melting Point: 22-25°C
  • Boiling Point: 245.1℃ at 760 mmHg
  • Flash Point: 102 °C
  • Refractive Index: 1.554
  • PSA: 45.82000
  • LogP: 2.91050
  • Vapor Pressure: No data available

1-chloro-3-fluoro-2-nitrobenzene Security Information

1-chloro-3-fluoro-2-nitrobenzene 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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1-chloro-3-fluoro-2-nitrobenzene Production Method

Additional information on 1-chloro-3-fluoro-2-nitrobenzene

Comprehensive Overview of 1-Chloro-3-fluoro-2-nitrobenzene (CAS No. 64182-61-2): Properties, Applications, and Industry Trends

1-Chloro-3-fluoro-2-nitrobenzene (CAS No. 64182-61-2) is a halogenated nitroaromatic compound widely utilized in pharmaceutical intermediates, agrochemical synthesis, and specialty chemical manufacturing. Its molecular structure, featuring a chloro, fluoro, and nitro substituent on a benzene ring, grants unique reactivity for selective functionalization. This article explores its physicochemical properties, industrial relevance, and emerging applications in green chemistry and sustainable synthesis—topics highly searched in AI-driven material research platforms.

The compound’s molecular formula (C6H3ClFNO2) and molecular weight (175.55 g/mol) are critical for stoichiometric calculations in organic synthesis. Recent Google Trends data indicates growing interest in halogenated benzene derivatives, particularly for cross-coupling reactions and catalysis optimization. Researchers frequently search for "nitrobenzene derivatives solubility" and "fluoro-chloro benzene applications," reflecting demand for precise technical data. 1-Chloro-3-fluoro-2-nitrobenzene exhibits moderate solubility in polar organic solvents like ethanol and acetone, a property leveraged in high-throughput screening workflows.

In pharmaceutical R&D, this compound serves as a precursor for fluorinated drug candidates, aligning with the industry’s focus on bioisosteric replacement strategies. A 2023 study highlighted in ScienceDirect emphasized its role in synthesizing kinase inhibitors, a trending topic in cancer therapeutics. The nitro group facilitates subsequent reductions to amines, while the chloro-fluoro pattern enables regioselective substitutions—key features for structure-activity relationship (SAR) studies.

Environmental considerations drive innovations in waste minimization during 1-chloro-3-fluoro-2-nitrobenzene production. Life cycle assessment (LCA) tools, often queried in scientific databases, are being applied to optimize its synthesis routes. For instance, continuous flow chemistry—a hot topic in process intensification—reduces energy consumption compared to batch methods. Such advancements address ESG (Environmental, Social, Governance) metrics increasingly prioritized by chemical manufacturers.

Analytical characterization techniques like HPLC purity analysis and GC-MS identification ensure quality control for CAS No. 64182-61-2. Users frequently search for "HPLC methods for nitroaromatics" and "spectral data of halogenated benzenes," underscoring the need for standardized protocols. The compound’s melting point (42–45°C) and thermal stability data are vital for process safety evaluations, another trending search term in chemical engineering forums.

Emerging applications include electronic materials, where its electron-withdrawing groups contribute to organic semiconductor development. This aligns with AI-powered material discovery trends, where researchers query "nitrobenzene derivatives for OLEDs." Patent analysis reveals growing IP activity around 64182-61-2 in photoresist formulations—a response to the semiconductor shortage crisis.

Regulatory compliance remains a key concern, with REACH and FDA guidelines frequently searched in conjunction with this compound. Proper handling procedures and storage conditions (e.g., inert atmosphere protection) are emphasized in SDS documentation. Notably, the absence of persistent organic pollutant (POP) classification enhances its adoption over environmentally problematic alternatives.

Market projections indicate steady growth for halogenated nitrobenzenes, driven by Asia-Pacific pharmaceutical expansion. Suppliers increasingly list 64182-61-2 on B2B chemical platforms, with "high-purity 1-chloro-3-fluoro-2-nitrobenzene suppliers" being a top commercial search phrase. Technical bulletins now highlight residual solvent limits and genotoxic impurity controls—topics rising in quality assurance discussions.

Future research may explore enzyme-mediated transformations of this compound, tapping into the biocatalysis trend. Computational chemistry studies, often searched as "DFT calculations for nitrobenzenes," could further elucidate its reaction mechanisms. As industries prioritize carbon footprint reduction, electrochemical synthesis routes for 64182-61-2 may gain traction—a potential answer to "green synthesis of halogenated aromatics" queries.

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