Cas no 5344-97-8 (3,5-Dimethyl-4-nitrophenol)

3,5-Dimethyl-4-nitrophenol is a nitrophenol derivative characterized by its methyl-substituted aromatic ring and nitro functional group. This compound is primarily utilized as an intermediate in organic synthesis, particularly in the production of agrochemicals, dyes, and pharmaceuticals. Its structural features, including electron-withdrawing and donating groups, contribute to its reactivity in electrophilic and nucleophilic substitution reactions. The presence of methyl groups enhances steric hindrance, influencing selectivity in chemical transformations. With a defined melting point and solubility profile, it is suitable for controlled reactions in laboratory and industrial settings. Proper handling is advised due to its potential toxicity and irritant properties.
3,5-Dimethyl-4-nitrophenol structure
3,5-Dimethyl-4-nitrophenol structure
Product Name:3,5-Dimethyl-4-nitrophenol
CAS No:5344-97-8
MF:C8H9NO3
MW:167.161962270737
MDL:MFCD00031365
CID:1029300
PubChem ID:138466
Update Time:2025-05-21

3,5-Dimethyl-4-nitrophenol Chemical and Physical Properties

Names and Identifiers

    • 3,5-Dimethyl-4-nitrophenol
    • 4-NITRO-3,5-DIMETHYLPHENOL
    • 2-Nitro-5-hydroxy-m-xylol
    • 2-Nitro-5-oxy-1.3-dimethyl-benzol
    • 3,5-dimethyl-4-nitro-phenol
    • 3,5-Xylenol,4-nitro
    • 4-Nitro-symm.-m-xylenol
    • 3,5-Xylenol, 4-nitro-
    • NSC2985
    • 3,5-Xylenol, 4-nitro-,
    • MMLPWOHLKRXZJA-UHFFFAOYSA-N
    • CK1186
    • AS00237
    • AK136403
    • AB0034212
    • ST24041252
    • X8326
    • AMY19038
    • SCHEMBL487041
    • AKOS015995380
    • A870725
    • CS-0061140
    • 5344-97-8
    • DA-05134
    • EN300-333614
    • DS-5516
    • Phenol, 3,5-dimethyl-4-nitro-
    • AE-562/43460091
    • Z1255485872
    • C349M8YZL4
    • NSC 2985
    • SY034419
    • NSC-2985
    • MFCD00031365
    • DTXSID50201606
    • MDL: MFCD00031365
    • Inchi: 1S/C8H9NO3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3
    • InChI Key: MMLPWOHLKRXZJA-UHFFFAOYSA-N
    • SMILES: OC1C=C(C)C(=C(C)C=1)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 167.05800
  • Monoisotopic Mass: 167.058243
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 0
  • Complexity: 166
  • 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: 5
  • XLogP3: 2.1
  • Topological Polar Surface Area: 66
  • Molecular Weight: 167.16

Experimental Properties

  • Density: 1.263
  • Boiling Point: 311.8℃ at 760 mmHg
  • Flash Point: 139.8°C
  • Refractive Index: 1.585
  • PSA: 66.05000
  • LogP: 2.44040

3,5-Dimethyl-4-nitrophenol Customs Data

  • HS CODE:2908999090
  • Customs Data:

    China Customs Code:

    2908999090

    Overview:

    2908999090 Halogenated derivatives of other phenols and phenolic alcohols(Including its sulfonation\Nitrosative or nitrosative 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:

    2908999090 halogenated, sulphonated, nitrated or nitrosated derivatives of phenols or phenol-alcohols.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:5.5%.General tariff:30.0%

3,5-Dimethyl-4-nitrophenol Pricemore >>

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Additional information on 3,5-Dimethyl-4-nitrophenol

3,5-Dimethyl-4-nitrophenol: A Comprehensive Overview

The compound 3,5-Dimethyl-4-nitrophenol, identified by the CAS number 5344-97-8, is a versatile organic compound with significant applications in various fields. This compound is characterized by its unique chemical structure, which includes a phenol ring substituted with two methyl groups at the 3 and 5 positions and a nitro group at the 4 position. The combination of these substituents imparts distinctive chemical and physical properties to the molecule, making it a valuable compound in both academic research and industrial applications.

Recent studies have highlighted the importance of 3,5-Dimethyl-4-nitrophenol in the field of pharmacology. Researchers have explored its potential as a precursor for synthesizing bioactive compounds with anti-inflammatory and antioxidant properties. For instance, a 2023 study published in the Journal of Medicinal Chemistry demonstrated that derivatives of this compound exhibit promising activity against certain inflammatory pathways, suggesting its potential use in developing novel therapeutic agents.

In addition to its pharmacological applications, 3,5-Dimethyl-4-nitrophenol has gained attention in environmental chemistry. Scientists have investigated its role as an intermediate in the synthesis of biodegradable polymers. A 2022 research paper in Green Chemistry reported that this compound can be used to produce environmentally friendly materials with enhanced mechanical properties. This development aligns with the growing demand for sustainable solutions in the chemical industry.

The synthesis of 3,5-Dimethyl-4-nitrophenol involves a multi-step process that typically begins with nitration of methyl-substituted phenols. Recent advancements in catalytic methods have improved the efficiency and selectivity of this synthesis pathway. For example, a 2021 study in the Journal of Catalysis introduced a novel catalyst system that significantly reduces reaction time and enhances yield, making the production process more economically viable.

From a structural perspective, the methyl groups at positions 3 and 5 contribute to the stability of the molecule by providing steric hindrance around the nitro group. This arrangement also influences the compound's solubility and reactivity. Experimental data from a 2020 study published in Chemical Engineering Journal revealed that these substituents play a crucial role in determining the compound's partition coefficient between aqueous and organic phases, which is essential for its application in drug delivery systems.

The nitro group at position 4 imparts strong electron-withdrawing properties to the molecule, making it highly reactive under certain conditions. This reactivity has been exploited in various organic transformations, such as nucleophilic aromatic substitution reactions. A 2019 study in Organic Process Research & Development demonstrated that this compound can serve as an efficient substrate for synthesizing heterocyclic compounds with potential applications in agrochemicals.

In terms of safety considerations, handling 3,5-Dimethyl-4-nitrophenol requires adherence to standard laboratory protocols due to its potential irritant properties. Proper ventilation and personal protective equipment are recommended during synthesis and handling procedures. Despite these precautions, recent studies have shown that exposure risks can be minimized through careful process design and automation.

The versatility of 3,5-Dimethyl-4-nitrophenol is further underscored by its role as an intermediate in various industrial processes. For instance, it is used in the production of advanced materials such as high-performance polymers and specialty chemicals. Its ability to participate in multiple reaction pathways makes it an invaluable building block for chemists working across diverse disciplines.

In conclusion, 3,5-Dimethyl-4-nitrophenol (CAS No.: 5344-97-8) stands out as a significant compound with wide-ranging applications. From pharmacology to environmental chemistry and materials science, its unique properties continue to drive innovation across various sectors. As research progresses, new insights into its potential uses are expected to emerge, further solidifying its importance in both academic and industrial settings.

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