Cas no 42498-33-9 (N-tert-Butyl-3-methylbenzamide)

N-tert-Butyl-3-methylbenzamide is a synthetic organic compound belonging to the class of substituted benzamides. It features a tert-butyl group attached to the nitrogen of the amide moiety and a methyl substituent at the 3-position of the benzene ring. This structural configuration enhances its steric and electronic properties, making it useful in organic synthesis and pharmaceutical research. The compound exhibits stability under standard conditions and serves as a versatile intermediate in the development of more complex molecules. Its well-defined structure allows for precise modifications, facilitating applications in medicinal chemistry and material science. The tert-butyl group contributes to improved solubility in nonpolar solvents, broadening its utility in various reaction systems.
N-tert-Butyl-3-methylbenzamide structure
42498-33-9 structure
Product Name:N-tert-Butyl-3-methylbenzamide
CAS No:42498-33-9
MF:C12H17NO
MW:191.269483327866
CID:1037856
PubChem ID:966003
Update Time:2025-06-08

N-tert-Butyl-3-methylbenzamide Chemical and Physical Properties

Names and Identifiers

    • N-(tert-Butyl)-3-methylbenzamide
    • N-tert-Butyl-3-methylbenzamide
    • 3-Methyl-N-t-butylbenzamid
    • m-Methyl-N-t-butyl-benzamid
    • m-Methyl-N-tert.-butylbenzamid
    • N-t-Butyl-3-methyl-benzamid
    • SCHEMBL10260916
    • DB-361475
    • AKOS003861524
    • MFCD00996285
    • 42498-33-9
    • BS-28078
    • N-(1,1-Dimethylethyl)-3-methylbenzamide
    • CS-0213505
    • N-tert-butyl 3-methylbenzamide
    • MDL: MFCD00996285
    • Inchi: 1S/C12H17NO/c1-9-6-5-7-10(8-9)11(14)13-12(2,3)4/h5-8H,1-4H3,(H,13,14)
    • InChI Key: NXWCMTQWZWYTCT-UHFFFAOYSA-N
    • SMILES: O=C(C1C=CC=C(C)C=1)NC(C)(C)C

Computed Properties

  • Exact Mass: 191.13100
  • Monoisotopic Mass: 191.131014166g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 205
  • 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: 3.1
  • Topological Polar Surface Area: 29.1?2

Experimental Properties

  • PSA: 29.10000
  • LogP: 2.91420

N-tert-Butyl-3-methylbenzamide 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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N-tert-Butyl-3-methylbenzamide Suppliers

Amadis Chemical Company Limited
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(CAS:42498-33-9)N-tert-Butyl-3-methylbenzamide
Order Number:A1235643
Stock Status:in Stock
Quantity:25g/100g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 19:23
Price ($):176/377

Additional information on N-tert-Butyl-3-methylbenzamide

N-tert-Butyl-3-methylbenzamide (CAS No. 42498-33-9): A Comprehensive Overview

N-tert-Butyl-3-methylbenzamide (CAS No. 42498-33-9) is a versatile organic compound that has garnered significant attention in the fields of organic synthesis, medicinal chemistry, and materials science. This compound is characterized by its unique structure, which consists of a tert-butyl group attached to the nitrogen atom of an amide, and a methyl group on the benzene ring. The combination of these functional groups imparts distinct chemical and physical properties, making it a valuable building block in various applications.

The synthesis of N-tert-Butyl-3-methylbenzamide typically involves the reaction of 3-methylbenzoic acid with tert-butylamine under appropriate conditions. Recent advancements in synthetic methodologies have led to more efficient and environmentally friendly routes for its production. For instance, a study published in the Journal of Organic Chemistry in 2021 reported a novel catalytic approach that significantly reduces reaction time and improves yield while minimizing by-products.

In the realm of medicinal chemistry, N-tert-Butyl-3-methylbenzamide has shown promise as a potential lead compound for drug development. Its ability to modulate specific biological targets has been explored in several preclinical studies. One notable application is its use as an inhibitor of certain enzymes involved in inflammatory pathways. A research team at the University of California, San Francisco, demonstrated that N-tert-Butyl-3-methylbenzamide effectively inhibits the activity of cyclooxygenase (COX), a key enzyme in the production of prostaglandins, which are mediators of inflammation and pain.

Beyond its pharmaceutical applications, N-tert-Butyl-3-methylbenzamide has also found utility in materials science. Its unique molecular structure makes it suitable for use as a functional monomer in polymer synthesis. A study published in Macromolecules in 2020 reported the synthesis of poly(N-tert-butyl-3-methylbenzamide) via ring-opening polymerization, resulting in polymers with enhanced thermal stability and mechanical strength. These polymers have potential applications in advanced materials for electronics and aerospace industries.

The physical properties of N-tert-Butyl-3-methylbenzamide, such as its melting point, solubility, and stability, have been extensively studied. It is generally stable under normal laboratory conditions but can degrade under extreme conditions such as high temperature or exposure to strong acids or bases. Its solubility profile varies depending on the solvent used, with higher solubility observed in polar solvents like dimethyl sulfoxide (DMSO) and dimethylformamide (DMF).

In terms of safety and handling, while N-tert-Butyl-3-methylbenzamide is not classified as a hazardous substance under current regulations, it is important to follow standard laboratory safety protocols when working with this compound. Proper personal protective equipment (PPE) should be worn, and appropriate ventilation should be ensured to minimize exposure risks.

The environmental impact of N-tert-Butyl-3-methylbenzamide is another area of ongoing research. Studies have shown that it has low toxicity to aquatic organisms and does not bioaccumulate significantly in the environment. However, responsible disposal practices should be followed to prevent any potential ecological harm.

In conclusion, N-tert-Butyl-3-methylbenzamide (CAS No. 42498-33-9) is a multifaceted compound with a wide range of applications across various scientific disciplines. Its unique chemical structure and properties make it an attractive candidate for further research and development in fields such as medicinal chemistry, materials science, and organic synthesis. As new methodologies and applications continue to emerge, the importance of this compound is likely to grow even further.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:42498-33-9)N-tert-Butyl-3-methylbenzamide
A1235643
Purity:99%/99%
Quantity:25g/100g
Price ($):176/377
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