Cas no 5439-17-8 (2-bromo-N-(3-methylphenyl)acetamide)

2-Bromo-N-(3-methylphenyl)acetamide is a brominated acetamide derivative featuring a 3-methylphenyl substituent. This compound serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. Its reactive bromoacetamide moiety enables efficient alkylation and nucleophilic substitution reactions, while the aromatic methyl group enhances solubility and influences electronic properties. The compound exhibits stability under standard handling conditions, making it suitable for controlled synthetic applications. Its well-defined structure allows for precise functionalization, supporting the development of complex molecular architectures. Researchers value this reagent for its reliability in constructing amide-linked frameworks and its compatibility with diverse reaction conditions.
2-bromo-N-(3-methylphenyl)acetamide structure
5439-17-8 structure
Product Name:2-bromo-N-(3-methylphenyl)acetamide
CAS No:5439-17-8
MF:C9H10BrNO
MW:228.08580160141
MDL:MFCD02974383
CID:941015
PubChem ID:225528
Update Time:2025-06-07

2-bromo-N-(3-methylphenyl)acetamide Chemical and Physical Properties

Names and Identifiers

    • 2-Bromo-N-(m-tolyl)acetamide
    • 2-BROMO-N-M-TOLYL-ACETAMIDE
    • CHEMBRDG-BB 4023662
    • acetamide, 2-bromo-N-(3-methylphenyl)-
    • 2-bromo-N-(3-methylphenyl)ethanamide
    • 2-bromo-N-(3-methylphenyl)acetamide(SALTDATA: FREE)
    • 2-bromo-N-(3-methylphenyl)acetamide
    • 457
    • AKOS BBB
    • DTXSID80279999
    • STL066904
    • NSC15066
    • F3310-0577
    • CS-0314711
    • SCHEMBL2189147
    • 5439-17-8
    • MFCD02974383
    • NSC-15066
    • AKOS000319783
    • LS-03566
    • Acetamide, N-(3-methylphenyl)-2-bromo-
    • ALBB-010531
    • MDL: MFCD02974383
    • Inchi: 1S/C9H10BrNO/c1-7-3-2-4-8(5-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
    • InChI Key: FSQVBULEPAWPNF-UHFFFAOYSA-N
    • SMILES: BrCC(NC1C=CC=C(C)C=1)=O

Computed Properties

  • Exact Mass: 226.99500
  • Monoisotopic Mass: 226.99458g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • 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
  • XLogP3: 2.5
  • Topological Polar Surface Area: 29.1?2

Experimental Properties

  • PSA: 29.10000
  • LogP: 2.40140

2-bromo-N-(3-methylphenyl)acetamide Security Information

  • HazardClass:IRRITANT

2-bromo-N-(3-methylphenyl)acetamide Customs Data

  • HS CODE:2924299090
  • Customs Data:

    China Customs Code:

    2924299090

    Overview:

    2924299090. Other cyclic amides(Including cyclic carbamates)(Including their derivatives as well as their salts). VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, packing

    Summary:

    2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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Additional information on 2-bromo-N-(3-methylphenyl)acetamide

Comprehensive Overview of 2-Bromo-N-(3-methylphenyl)acetamide (CAS No. 5439-17-8): Properties, Applications, and Industry Insights

2-Bromo-N-(3-methylphenyl)acetamide (CAS No. 5439-17-8) is a specialized organic compound widely recognized for its role in pharmaceutical and agrochemical research. This brominated acetamide derivative features a 3-methylphenyl group, which enhances its reactivity and selectivity in synthetic applications. With the growing demand for high-purity intermediates in drug discovery, this compound has garnered significant attention for its potential in targeted molecular synthesis and structure-activity relationship (SAR) studies.

The compound's molecular structure (C9H10BrNO) includes a bromoacetamide moiety, making it a versatile building block for N-alkylation reactions and heterocyclic ring formation. Researchers frequently employ it in the development of bioactive molecules, particularly in kinase inhibitor and antimicrobial agent design. Its crystallinity and solubility profile (soluble in DMSO, methanol) further facilitate laboratory-scale optimization.

Recent trends highlight its relevance in green chemistry initiatives. As industries prioritize sustainable synthesis, 2-Bromo-N-(3-methylphenyl)acetamide is being explored in catalyst-free reactions and microwave-assisted protocols to reduce organic waste. A 2023 study demonstrated its efficacy in atom-economic coupling reactions, aligning with ESG (Environmental, Social, Governance) benchmarks—a key focus area for investors and regulatory bodies.

From a commercial perspective, the compound's supply chain dynamics reflect broader challenges in fine chemical procurement. Manufacturers emphasize batch-to-batch consistency and HPLC-validated purity (>98%), addressing quality concerns raised in peer-reviewed journals. Analytical techniques like NMR spectroscopy (1H, 13C) and mass spectrometry are critical for verifying its structural integrity, as documented in Reaxys and SciFinder databases.

Emerging applications include its use in proteomics research, where it serves as a protein modification reagent due to its electrophilic bromo group. This aligns with the rising interest in post-translational modification (PTM) analysis—a hot topic in biopharmaceutical development. Additionally, its metal-chelating properties are being investigated for material science applications, particularly in coordination polymer design.

For researchers sourcing this material, understanding its storage conditions (recommended 2-8°C under inert atmosphere) and compatibility with common protecting groups is essential. Regulatory-compliant documentation, including REACH certification and SDS (Safety Data Sheet), ensures adherence to global laboratory safety standards—a frequent search query among procurement specialists.

In summary, 2-Bromo-N-(3-methylphenyl)acetamide (CAS No. 5439-17-8) represents a critical tool for modern organic synthesis, bridging academic innovation and industrial scalability. Its multifaceted utility continues to expand, driven by advancements in precision chemistry and molecular design automation—topics dominating current scientific discourse.

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