Cas no 64328-67-2 (2-Bromo-1-(4-Propylphenyl)Ethan-1-One)

2-Bromo-1-(4-propylphenyl)ethan-1-one is a brominated aromatic ketone with applications in organic synthesis and pharmaceutical intermediates. Its structure features a propyl-substituted phenyl ring bonded to a bromoacetyl group, making it a versatile building block for further functionalization. The compound is particularly useful in nucleophilic substitution reactions, where the bromine moiety can be displaced to form new carbon-carbon or carbon-heteroatom bonds. Its stability under controlled conditions and well-defined reactivity profile enhance its utility in multi-step synthetic routes. The propyl substituent influences electronic and steric properties, allowing fine-tuning in target molecule design. Proper handling is required due to its potential lachrymatory effects and sensitivity to moisture.
2-Bromo-1-(4-Propylphenyl)Ethan-1-One structure
64328-67-2 structure
Product Name:2-Bromo-1-(4-Propylphenyl)Ethan-1-One
CAS No:64328-67-2
MF:C11H13BrO
MW:241.124322652817
MDL:MFCD11131363
CID:499945
PubChem ID:13725373
Update Time:2025-06-10

2-Bromo-1-(4-Propylphenyl)Ethan-1-One Chemical and Physical Properties

Names and Identifiers

    • Ethanone,2-bromo-1-(4-propylphenyl)-
    • 2-bromo-1-(4-propylphenyl)ethanone
    • 2-BROMO-4’-PROPYLACETOPHENONE
    • 2-bromo-4-propylacetophenone
    • 2-bromo-1-(4-propyl-phenyl)-ethanone
    • 2-bromo-4'-propylacetophenone
    • 2-bromo-1-(4-propylphenyl)ethan-1-one
    • EN300-197226
    • AKOS000210941
    • 64328-67-2
    • 4-Propylphenacyl bromide
    • MFCD11131363
    • SCHEMBL2153706
    • 2-Bromo-1-(4-Propylphenyl)Ethan-1-One
    • MDL: MFCD11131363
    • Inchi: 1S/C11H13BrO/c1-2-3-9-4-6-10(7-5-9)11(13)8-12/h4-7H,2-3,8H2,1H3
    • InChI Key: KLTDFYPYJZETPP-UHFFFAOYSA-N
    • SMILES: BrCC(C1C=CC(=CC=1)CCC)=O

Computed Properties

  • Exact Mass: 240.01500
  • Monoisotopic Mass: 240.01498g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 160
  • 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: 3.7
  • Topological Polar Surface Area: 17.1?2

Experimental Properties

  • PSA: 17.07000
  • LogP: 3.21670

2-Bromo-1-(4-Propylphenyl)Ethan-1-One Customs Data

  • HS CODE:2914700090
  • Customs Data:

    China Customs Code:

    2914700090

    Overview:

    2914700090 Halogenation of other ketones and quinones\Sulfonated derivative(Including nitrated and 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, Acetone declared packaging

    Summary:

    HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%

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Additional information on 2-Bromo-1-(4-Propylphenyl)Ethan-1-One

Introduction to 2-Bromo-1-(4-Propylphenyl)Ethan-1-One (CAS No: 64328-67-2)

2-Bromo-1-(4-Propylphenyl)Ethan-1-One, identified by its Chemical Abstracts Service (CAS) number 64328-67-2, is a significant compound in the realm of organic chemistry and pharmaceutical research. This molecule, featuring a brominated aromatic ring and an acetyl group, has garnered attention due to its versatile structural properties and potential applications in synthetic chemistry and drug development.

The structural framework of 2-Bromo-1-(4-Propylphenyl)Ethan-1-One consists of a bromine substituent attached to a phenyl ring, which is further substituted with a propyl group at the para position. This configuration imparts unique reactivity, making it a valuable intermediate in the synthesis of more complex molecules. The presence of the carbonyl group (C=O) at the ethanone core enhances its utility in various chemical transformations, including condensation reactions, nucleophilic additions, and cross-coupling processes.

In recent years, the pharmaceutical industry has shown increasing interest in halogenated aromatic compounds due to their role as key intermediates in the synthesis of active pharmaceutical ingredients (APIs). 2-Bromo-1-(4-Propylphenyl)Ethan-1-One fits well within this category, offering a scaffold that can be modified to produce bioactive molecules targeting various therapeutic areas. Its bromine atom, in particular, serves as a versatile handle for further functionalization via palladium-catalyzed cross-coupling reactions such as Suzuki-Miyaura and Buchwald-Hartwig couplings.

One of the most compelling aspects of 2-Bromo-1-(4-Propylphenyl)Ethan-1-One is its potential application in the development of novel pharmacological agents. Researchers have been exploring its derivatives as candidates for treating neurological disorders, inflammation, and infectious diseases. The propyl substituent at the aromatic ring can influence electronic properties and metabolic stability, making it a critical parameter in drug design. Additionally, the bromine atom allows for selective modifications, enabling chemists to fine-tune molecular properties for optimal biological activity.

The compound’s relevance is further underscored by its use in synthetic methodologies that facilitate the construction of complex molecular architectures. For instance, it has been employed in the preparation of heterocyclic compounds, which are prevalent in many drugs and natural products. The acetyl group can undergo reduction to form alcohols or participate in enamine formation, broadening its synthetic utility. These attributes make 2-Bromo-1-(4-Propylphenyl)Ethan-1-One an indispensable tool for medicinal chemists seeking innovative solutions for drug discovery.

Recent advancements in computational chemistry have also highlighted the importance of 2-Bromo-1-(4-Propylphenyl)Ethan-1-One as a building block. Molecular modeling studies suggest that its derivatives exhibit favorable binding interactions with biological targets, making them promising leads for further optimization. By leveraging computational tools, researchers can predict structural modifications that enhance potency and selectivity, accelerating the drug development pipeline.

The synthesis of 2-Bromo-1-(4-Propylphenyl)Ethan-1-One itself is an area of active interest. While several synthetic routes have been reported, continuous efforts are being made to improve yield and purity through catalytic methods and green chemistry principles. These advancements not only make the compound more accessible but also align with global efforts to sustainable chemical manufacturing.

In conclusion,2-Bromo-1-(4-Propylphenyl)Ethan-1-One (CAS No: 64328-67-2) represents a cornerstone in modern organic synthesis and pharmaceutical research. Its unique structural features and reactivity make it a valuable asset for chemists working on drug discovery and material science. As research progresses, we can expect even more innovative applications to emerge from this versatile compound.

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