Cas no 3079-53-6 (1-nitro-2-propoxybenzene)

1-Nitro-2-propoxybenzene is an organic compound characterized by a nitro group and a propoxy substituent on a benzene ring. Its molecular structure (C9H11NO3) lends itself to applications in synthetic chemistry, particularly as an intermediate in the preparation of fine chemicals, dyes, and pharmaceuticals. The compound exhibits moderate stability under standard conditions, with the nitro group enhancing reactivity for further functionalization. The propoxy chain contributes to solubility in organic solvents, facilitating its use in various reaction conditions. Its well-defined chemical properties make it a reliable reagent for selective transformations, including nucleophilic aromatic substitution and reduction reactions. Proper handling and storage are recommended due to potential sensitivity to heat and light.
1-nitro-2-propoxybenzene structure
1-nitro-2-propoxybenzene structure
Product Name:1-nitro-2-propoxybenzene
CAS No:3079-53-6
MF:C9H11NO3
MW:181.188542604446
MDL:MFCD28122812
CID:1444429
PubChem ID:587497
Update Time:2025-05-22

1-nitro-2-propoxybenzene Chemical and Physical Properties

Names and Identifiers

    • Benzene, 1-nitro-2-propoxy-
    • 1-nitro-2-propoxybenzene
    • 1-nitro-2-propoxy-benzene
    • 2-Nitro-1-propyloxy-benzol
    • Benzene,1-nitro-2-propoxy
    • o-nitrophenyl propyl ether
    • o-propoxynitrobenzene
    • HS-5429
    • SY028367
    • 1-Nitro-2-propoxybenzene #
    • DB-250455
    • MFCD28122812
    • EN300-174251
    • AC5857
    • DTXSID20343108
    • SCHEMBL3464612
    • AKOS027256926
    • 3079-53-6
    • MDL: MFCD28122812
    • Inchi: 1S/C9H11NO3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3
    • InChI Key: IGIBTRWOXSIMMM-UHFFFAOYSA-N
    • SMILES: O(C1C=CC=CC=1[N+](=O)[O-])CCC

Computed Properties

  • Exact Mass: 181.07400
  • Monoisotopic Mass: 181.07389321g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 167
  • 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: 55?2

Experimental Properties

  • PSA: 55.05000
  • LogP: 2.90680

1-nitro-2-propoxybenzene Customs Data

  • HS CODE:2909309090
  • Customs Data:

    China Customs Code:

    2909309090

    Overview:

    2909309090 Other aromatic ethers and their halogenated derivatives\sulfonation\Nitrated derivative(Including nitrosative derivatives).Regulatory conditions:nothing.VAT:17.0%.Tax refund rate:9.0%.MFN tariff:5.5%.general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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1-nitro-2-propoxybenzene Production Method

Additional information on 1-nitro-2-propoxybenzene

1-Nitro-2-Propoxybenzene: A Comprehensive Overview

1-nitro-2-propoxybenzene (CAS No: 3079-53-6) is a chemical compound that has garnered significant attention in various scientific and industrial applications due to its unique properties and potential uses. This compound, also referred to as o-nitropropoxybenzene, belongs to the class of nitroaromatic compounds, which are widely studied for their reactivity and versatility in organic synthesis.

The structure of 1-nitro-2-propoxybenzene consists of a benzene ring with a nitro group (-NO?) at the ortho position relative to a propoxy group (-OCH?CH?CH?). This arrangement imparts specific electronic and steric effects that influence its chemical behavior. The nitro group is a strong electron-withdrawing substituent, which can activate certain positions on the benzene ring for electrophilic substitution reactions, while the propoxy group introduces an electron-donating effect through resonance, making it a versatile platform for further functionalization.

Recent studies have highlighted the importance of 1-nitro-2-propoxybenzene in the field of medicinal chemistry, where it serves as an intermediate in the synthesis of bioactive compounds. For instance, researchers have explored its role in the development of anti-inflammatory agents and antioxidants by leveraging its ability to undergo various coupling reactions and redox transformations.

In addition to its role in drug discovery, 1-nitro-2-propoxybenzene has found applications in materials science, particularly in the synthesis of advanced polymers and coatings. Its ability to participate in nucleophilic aromatic substitution reactions has made it a valuable building block for constructing high-performance materials with tailored properties.

From an environmental perspective, understanding the fate and transport of 1-nitro-2-propoxybenzene in natural systems is crucial for assessing its potential impact on ecosystems. Recent environmental studies have focused on its biodegradation pathways and toxicity profiles, providing insights into its safe handling and disposal.

Looking ahead, advancements in green chemistry are expected to further enhance the synthesis and application of 1-nitro-2-propoxybenzene, particularly through the development of more sustainable production methods and innovative reaction pathways.

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