Cas no 52414-97-8 (1-bromo-3-methyl-2-nitro-benzene)

1-Bromo-3-methyl-2-nitro-benzene is a halogenated nitroaromatic compound with the molecular formula C?H?BrNO?. It serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. The presence of both bromo and nitro substituents on the aromatic ring enhances its reactivity, enabling selective functionalization through substitution or coupling reactions. Its stable crystalline form ensures ease of handling and storage under standard conditions. The compound's well-defined structure and high purity make it suitable for precise synthetic applications, including cross-coupling reactions and further derivatization. Proper safety measures should be observed due to its potential toxicity and irritant properties.
1-bromo-3-methyl-2-nitro-benzene structure
52414-97-8 structure
Product Name:1-bromo-3-methyl-2-nitro-benzene
CAS No:52414-97-8
MF:C7H6BrNO2
MW:216.032041072845
MDL:MFCD02673631
CID:373148
PubChem ID:24878846
Update Time:2025-06-14

1-bromo-3-methyl-2-nitro-benzene Chemical and Physical Properties

Names and Identifiers

    • 3-Bromo-2-nitrotoluene
    • 1-Bromo-3-methyl-2-nitrobenzene
    • Benzene,1-bromo-3-methyl-2-nitro-
    • 6-Bromo-2-methyl-1-nitrobenzene
    • Benzene, 1-bromo-3-methyl-2-nitro-
    • 2-BROMO-6-METHYLNITROBENZENE
    • bromonitrotoluene
    • PubChem15574
    • 2-Amino-6-Cyano benzothiazole
    • XDKMDDOCVPNVMB-UHFFFAOYSA-N
    • 1-Bromo-2-nitro-3-methylbenzene
    • 1-bromo-3-methyl-2-nitro-benzene
    • CL8954
    • 2-Nitro-3-Bromo Toluene
    • 52414-97-8
    • GS-3309
    • AM808212
    • A829066
    • DTXSID10200433
    • SY063240
    • SCHEMBL1496075
    • EN300-114638
    • CS-0053875
    • W-200406
    • MFCD02673631
    • AKOS005259371
    • PB23310
    • FT-0615143
    • F8880-6984
    • 3-Bromo-2-nitrotoluene, 97%
    • GEO-00529
    • 1-bromo-3-methyl-2-nitro-benzene;3-Bromo-2-nitrotoluene
    • DB-022323
    • MDL: MFCD02673631
    • Inchi: 1S/C7H6BrNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
    • InChI Key: XDKMDDOCVPNVMB-UHFFFAOYSA-N
    • SMILES: BrC1=CC=CC(C)=C1[N+](=O)[O-]

Computed Properties

  • Exact Mass: 214.95800
  • Monoisotopic Mass: 214.958
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.8
  • Topological Polar Surface Area: 45.8

Experimental Properties

  • Color/Form: Not available
  • Density: 1.612?g/mL?at 25?°C(lit.)
  • Melting Point: 25-29?°C (lit.)
  • Boiling Point: 267 oC
  • Flash Point: 97.4±21.8 oC,
  • Refractive Index: 1.6120 (estimate)
  • Solubility: Very slightly soluble (0.18 g/l) (25 o C),
  • PSA: 45.82000
  • LogP: 3.18890
  • Solubility: Not available

1-bromo-3-methyl-2-nitro-benzene Security Information

1-bromo-3-methyl-2-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%

1-bromo-3-methyl-2-nitro-benzene Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Fluorochem
010655-1g
3-Bromo-2-nitrotoluene
52414-97-8 98%
1g
£10.00 2022-03-01
Fluorochem
010655-5g
3-Bromo-2-nitrotoluene
52414-97-8 98%
5g
£31.00 2022-03-01
Fluorochem
010655-10g
3-Bromo-2-nitrotoluene
52414-97-8 98%
10g
£59.00 2022-03-01
Fluorochem
010655-25g
3-Bromo-2-nitrotoluene
52414-97-8 98%
25g
£115.00 2022-03-01
Chemenu
CM253400-25g
1-Bromo-3-methyl-2-nitrobenzene
52414-97-8 95%
25g
$143 2021-06-16
Chemenu
CM253400-100g
1-Bromo-3-methyl-2-nitrobenzene
52414-97-8 95%
100g
$458 2021-06-16
Alichem
A010003488-250mg
3-Bromo-2-nitrotoluene
52414-97-8 98%
250mg
$727.60 2023-09-01
Alichem
A010003488-500mg
3-Bromo-2-nitrotoluene
52414-97-8 98%
500mg
$1019.20 2023-09-01
Alichem
A010003488-1g
3-Bromo-2-nitrotoluene
52414-97-8 98%
1g
$1668.15 2023-09-01
SHANG HAI XIAN DING Biotechnology Co., Ltd.
B-ID469-20g
1-bromo-3-methyl-2-nitro-benzene
52414-97-8 97%
20g
1692.0CNY 2021-07-16

1-bromo-3-methyl-2-nitro-benzene Production Method

1-bromo-3-methyl-2-nitro-benzene Suppliers

Suzhou Senfeida Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:52414-97-8)3-BROMO-2-NITROTOLUENE
Order Number:sfd2575;1649540
Stock Status:in Stock
Quantity:200kg/Company Customization
Purity:99.9%/98%
Pricing Information Last Updated:Friday, 19 July 2024 14:33
Price ($):discuss personally
Tiancheng Chemical (Jiangsu) Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:52414-97-8)3-溴-2-硝基甲苯
Order Number:LE1649540
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 12:31
Price ($):discuss personally

Additional information on 1-bromo-3-methyl-2-nitro-benzene

Comprehensive Overview of 1-Bromo-3-methyl-2-nitro-benzene (CAS No. 52414-97-8)

1-Bromo-3-methyl-2-nitro-benzene (CAS No. 52414-97-8) is a specialized aromatic compound widely utilized in organic synthesis and pharmaceutical intermediates. Its molecular structure, featuring a bromine atom and a nitro group on a methyl-substituted benzene ring, makes it a versatile building block for fine chemicals and agrochemicals. The compound’s unique reactivity has garnered attention in research circles, particularly for applications in cross-coupling reactions and catalysis.

In recent years, the demand for nitroaromatic compounds like 1-Bromo-3-methyl-2-nitro-benzene has surged due to their role in synthesizing advanced materials and bioactive molecules. Researchers frequently explore its potential in photocatalysis and green chemistry, aligning with global trends toward sustainable industrial processes. A common query among chemists is how to optimize its selective bromination or nitration efficiency, reflecting the compound’s technical significance.

The synthesis of 1-Bromo-3-methyl-2-nitro-benzene typically involves electrophilic aromatic substitution, with careful control of reaction conditions to avoid polybromination. Analytical techniques such as HPLC and NMR spectroscopy are critical for purity verification, a topic often discussed in quality control forums. Its stability under storage and compatibility with Grignard reagents further enhance its utility in multistep syntheses.

From an industrial perspective, CAS No. 52414-97-8 is pivotal in producing dyes, liquid crystals, and pharmaceutical precursors. Environmental considerations, such as waste reduction and solvent recovery, are increasingly tied to its manufacturing processes. Innovations like flow chemistry and microwave-assisted synthesis have been tested to improve yield and scalability, addressing common challenges in large-scale production.

Safety protocols for handling 1-Bromo-3-methyl-2-nitro-benzene emphasize proper ventilation and personal protective equipment (PPE), though it remains classified as non-hazardous under standard conditions. Regulatory compliance, particularly regarding REACH and GHS labeling, is another frequent search topic among suppliers and end-users. The compound’s spectral data and thermodynamic properties are well-documented in scientific literature, facilitating its adoption in diverse applications.

Emerging studies highlight its potential in metal-organic frameworks (MOFs) and electronic materials, tapping into the growing interest in smart materials. As synthetic methodologies evolve, 52414-97-8 continues to serve as a benchmark for structure-activity relationship (SAR) studies, particularly in medicinal chemistry. This aligns with the broader shift toward precision synthesis and high-throughput screening in drug discovery.

In summary, 1-Bromo-3-methyl-2-nitro-benzene exemplifies the intersection of traditional organic chemistry and modern technological demands. Its adaptability across research, industrial, and environmental domains ensures its relevance in both academic and commercial settings. Future developments may focus on catalytic recycling and biodegradable derivatives, further solidifying its role in sustainable chemistry.

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
(CAS:52414-97-8)3-BROMO-2-NITROTOLUENE
sfd2575;1649540
Purity:99.9%/98%
Quantity:200kg/Company Customization
Price ($):Inquiry/Inquiry
Email
Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:52414-97-8)3-溴-2-硝基甲苯
LE1649540
Purity:99%
Quantity:25KG,200KG,1000KG
Price ($):Inquiry
Email