Cas no 52488-28-5 (1-bromo-3-methyl-5-nitro-benzene)

1-Bromo-3-methyl-5-nitro-benzene is a halogenated aromatic compound featuring a bromo substituent at the 1-position, a methyl group at the 3-position, and a nitro group at the 5-position. This structure imparts reactivity suitable for further functionalization, making it valuable in synthetic organic chemistry, particularly in electrophilic substitution and cross-coupling reactions. The electron-withdrawing nitro group enhances the electrophilic character of the aromatic ring, while the bromo substituent serves as a versatile leaving group for metal-catalyzed transformations. Its crystalline solid form and defined melting point ensure consistent handling and purity. The compound is commonly employed in pharmaceutical intermediates, agrochemicals, and specialty materials synthesis. Proper storage under inert conditions is recommended due to potential sensitivity to light and moisture.
1-bromo-3-methyl-5-nitro-benzene structure
52488-28-5 structure
Product Name:1-bromo-3-methyl-5-nitro-benzene
CAS No:52488-28-5
MF:C7H6BrNO2
MW:216.032041072845
MDL:MFCD06659815
CID:377455
PubChem ID:104213
Update Time:2025-05-20

1-bromo-3-methyl-5-nitro-benzene Chemical and Physical Properties

Names and Identifiers

    • 3-Bromo-5-nitrotoluene
    • 1-Bromo-3-methyl-5-nitrobenzene
    • Benzene,1-bromo-3-methyl-5-nitro-
    • 1-bromo-3-methyl-5-nitro-benzene
    • AMY40730
    • SCHEMBL810499
    • 3-BROMO-5-NITROTLOLUENE
    • CL8829
    • A15617
    • AC-23465
    • NS00032515
    • MWFDNXJPZUOTJB-UHFFFAOYSA-N
    • 52488-28-5
    • Benzene, 1-bromo-3-methyl-5-nitro-
    • SY013063
    • CS-0153266
    • FT-0640072
    • BCP26878
    • MFCD06659815
    • (-)-ephedrin
    • EN300-100538
    • DTXSID00200482
    • AKOS015969438
    • AS-18924
    • 1-bromo-3-methyl-5-nitrobenzene;3-Bromo-5-nitrotoluene
    • AB26378
    • EINECS 257-955-3
    • DB-005708
    • MDL: MFCD06659815
    • Inchi: 1S/C7H6BrNO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3
    • InChI Key: MWFDNXJPZUOTJB-UHFFFAOYSA-N
    • SMILES: BrC1C=C(C=C(C)C=1)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 214.95800
  • Monoisotopic Mass: 214.958191
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 157
  • 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: 2.8

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 1.615±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 83-85 oC
  • Boiling Point: 269.5 oC
  • Flash Point: 120.0±21.8 oC,
  • Refractive Index: 1.6120 (estimate)
  • Solubility: Very slightly soluble (0.2 g/l) (25 o C),
  • PSA: 45.82000
  • LogP: 3.18890
  • Vapor Pressure: No data available

1-bromo-3-methyl-5-nitro-benzene Security Information

1-bromo-3-methyl-5-nitro-benzene 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-bromo-3-methyl-5-nitro-benzene Production Method

Additional information on 1-bromo-3-methyl-5-nitro-benzene

Introduction to Compound CAS No 52488-28-5: 1-Bromo-3-Methyl-5-Nitrobenzene

The compound with CAS No 52488-28-5, commonly referred to as 1-bromo-3-methyl-5-nitrobenzene, is a significant organic chemical that has garnered attention in various fields of chemistry and material science. This compound is characterized by its unique structure, which includes a bromine atom, a methyl group, and a nitro group attached to a benzene ring. The combination of these substituents imparts distinctive chemical properties, making it a valuable compound for research and industrial applications.

Recent studies have highlighted the potential of 1-bromo-3-methyl-5-nitrobenzene in the development of advanced materials, particularly in the realm of aromatic heterocycles. Researchers have explored its role as an intermediate in the synthesis of complex organic molecules, including pharmaceutical agents and high-performance polymers. The compound's reactivity under specific conditions has been extensively studied, revealing its versatility in various chemical reactions such as nucleophilic substitution and electrophilic aromatic substitution.

In terms of synthesis, 1-bromo-3-methyl-5-nitrobenzene can be prepared through a variety of methods, including bromination of methylated nitrobenzenes or nitration of brominated methylbenzenes. These methods are optimized to ensure high yields and purity, which are critical for its applications in specialized industries. The compound's stability under certain reaction conditions has also been a focal point in recent research, with findings suggesting that it can be stored for extended periods without significant degradation.

The structural features of 1-bromo-3-methyl-5-nitrobenzene make it an ideal candidate for use in drug discovery programs. Its nitro group is known to exhibit strong electron-withdrawing effects, which can influence the electronic properties of the molecule and potentially enhance its bioavailability or pharmacokinetic profile. Additionally, the bromine atom provides sites for further functionalization, enabling chemists to tailor the molecule for specific therapeutic applications.

From an environmental perspective, understanding the fate and transport of 1-bromo-3-methyl-5-nitrobenzene in various ecosystems is crucial for assessing its potential impact on human health and the environment. Recent studies have employed advanced analytical techniques to evaluate its biodegradation pathways and toxicity profiles. These studies have provided valuable insights into its environmental behavior, which is essential for regulatory compliance and sustainable chemical management practices.

In conclusion, 1-bromo-3-methyl-5-nitrobenzene (CAS No 52488-28-5) stands out as a versatile compound with diverse applications across multiple disciplines. Its unique chemical properties and reactivity make it a valuable tool in both academic research and industrial processes. As ongoing research continues to uncover new potential uses and improvements in synthesis methodologies, this compound is poised to play an even more significant role in advancing modern chemistry.

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