41011-01-2

Basic information

• Product Name: 3-CHLOROPHENACYL BROMIDE
• Synonyms: m-Chlorophenacyl bromide;2-Bromo-m-chloroacetophenone;2-bromo-1-(3-chlorophenyl)-ethanon;2-bromo-1-(3-chlorophenyl)ethanone;alpha-bromo-3-chloroacetophenone;3-CHLOROPHENACYL BROMIDE;2-BROMO-1-(3-CHLOROPHENYL)-1-ETHANONE;2-BROMO-1-(3-CHLOROPHENYL)ETHAN-1-ONE
• CAS NO: 41011-01-2
• Molecular Formula: C₈H₆BrClO
• Molecular Weight: 233.49
• Mol File: 41011-01-2.mol
• Article Data: 92

Chemical Properties

• Melting Point: 39 °C
• Boiling Point: 122-124℃
• Flash Point: 110 °C
• Appearance: /Solid
• Density: 1.598 g/cm³
• Vapor Pressure: 0.00242mmHg at 25°C
• Refractive Index: 1.584
• Storage Temp.: Keep Cold
• Sensitive: Lachrymatory
• CAS DataBase Reference: 3-CHLOROPHENACYL BROMIDE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-CHLOROPHENACYL BROMIDE(41011-01-2)
• EPA Substance Registry System: 3-CHLOROPHENACYL BROMIDE(41011-01-2)

Safety Data

• Hazard Codes: C,Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-39
• RIDADR: UN 3335
• WGK Germany: 3
• HazardClass: IRRITANT
• Hazardous Substances Data: 41011-01-2(Hazardous Substances Data)

Usage

Description

3-CHLOROPHENACYL BROMIDE, also known as 2-Bromo-3'-chloroacetophenone, is an organic compound with the molecular formula C8H6BrClO. It is a halogenated derivative of phenacyl bromide, featuring a chlorine atom at the 3rd position and a bromine atom at the 2nd position of the phenyl ring. 3-CHLOROPHENACYL BROMIDE is known for its reactivity and is commonly used in various chemical synthesis processes.

Uses

Used in Chemical Synthesis:
3-CHLOROPHENACYL BROMIDE is used as a substrate for the one-step preparation of symmetrical 1,4-diketones in the presence of Zn-I2. This application is particularly useful in the synthesis of complex organic molecules and pharmaceutical compounds, as it allows for a more efficient and straightforward production process.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 3-CHLOROPHENACYL BROMIDE is used as a key intermediate in the synthesis of various drugs and drug candidates. Its unique chemical structure allows for the development of new molecules with potential therapeutic properties, contributing to the advancement of medical treatments.
Used in Research and Development:
3-CHLOROPHENACYL BROMIDE is also utilized in research and development laboratories for the study of chemical reactions and the development of new synthetic methods. Its reactivity and versatility make it a valuable tool for chemists working on the design and synthesis of novel compounds with potential applications in various fields, including materials science, agrochemistry, and the pharmaceutical industry.

Upstream product

• 187409-14-9 1-(1-bromovinyl)-3-chlorobenzene 
• 2039-85-2 3-Chlorostyrene 
• 1616490-77-7 C₁₅H₁₅ClO 
• 766-83-6 m-chlorophenylacetylene 
• 99-02-5 3'-Chloroacetophenone 
• 104615-49-8 (2-cyano-4-chloro-phenyl)-carbamic acid ethyl ester 
• 1128-76-3 3-chloro-benzoic acid ethyl ester 
• 74-95-3 1,1-dibromomethane 

Downstream Products

• 10505-53-0 1-(3-chloro-phenyl)-2-(2-imino-thiazol-3-yl)-ethanone 
• 70522-41-7 N-(3-Chlorphenacyl)cyclopropylamin 
• 227007-93-4 6-(3-chlorophenyl)-3-methylimidazo<2,1-b><1,3>thiazole 
• 486439-06-9 4-[2-(3-chloro-phenyl)-2-oxo-ethyl]-piperazine-1-carboxylic acid ethyl ester 
• 78007-35-9 1,4-bis(3-chlorophenyl)butane-1,4-dione 
• 87992-00-5 2-(3-chlorophenyl)-2-oxoethyl acetate 
• 220269-72-7 3-amino-2-(3-chlorobenzoyl)-1-(ethoxycarbonyl)-5-nitroindole 
• 220270-82-6 ethyl 3-amino-6-chloro-2-(3-chlorobenzoyl)-1H-indole-1-carboxylate 
• 120973-73-1 2-(3-chlorobenzoyl)-5-formylbenzofuran 
• 1014980-48-3 C₁₆H₁₂ClFO₂ 
• 1014980-60-9 C₁₇H₁₅ClO₃ 
• 1014980-94-9 C₁₇H₁₅ClO₃ 
• 1014980-83-6 C₁₆H₁₂ClFO₂ 
• 1014980-71-2 C₁₇H₁₂ClNO₂ 

Relevant articles and documents

Novel BuChE-IDO1 inhibitors from sertaconazole: Virtual screening, chemical optimization and molecular modeling studies

In our effort towards the identification of novel BuChE-IDO1 dual-targeted inhibitor for the treatment of Alzheimer's disease (AD), sertaconazole was identified through a combination of structure-based virtual screening followed by MM-GBSA rescoring. Preliminary chemical optimization was performed to develop more potent and selective sertaconazole analogues. In consideration of the selectivity and the inhibitory activity against target proteins, compounds 5c and 5d were selected for the next study. Further modification of compound 5c led to the generation of compound 10g with notably improved selectivity towards BuChE versus AChE. The present study provided us with a good starting point to further design potent and selective BuChE-IDO1 inhibitors, which may benefit the treatment of late stage AD.

Base-Catalyzed Intramolecular Defluorination/O-Arylation Reaction for the Synthesis of 3-Fluoro-1,4-oxathiine 4,4-Dioxide

A novel process involving base-catalyzed intramolecular defluorination/O-arylation of readily available α-fluoro-β-one-sulfones was realized and provided a series of 3-fluoro-1,4-oxathiine 4,4-dioxide derivatives in good to excellent yields. Unlike traditional defluorination reactions with stoichiometric base as the deacid reagent, this process is triggered by a catalytic amount of base (TMG: tetramethylguanidine) and molecular sieves serve as both an adsorbent to remove HF acid and an activator to assist C-F bond cleavage.

BuChE-IDO1 inhibitor as well as preparation method and application thereof

The invention relates to the field of medicines, and particularly discloses a BuChE-IDO1 inhibitor as well as a preparation method and application thereof. The 7-chlorine-3-substituted benzothiophene part of sertaconazole is chemically modified, the influence of the 7-chlorine-3-substituted benzothiophene part of sertaconazole on the in-vitro inhibitory activity of AChE, BuChE and IDO1 is explored, the target compound is further optimized, and the technical problems that an existing BuChE-IDO1 inhibitor is poor in pertinence and safety are solved. What is explored is that an appropriate substituent group introduced to a 2-benzothiazole ring can form additional interaction with surrounding amino acids and heme iron, so that the binding affinity of the analogue with BuChE and IDO1 is increased, and a new idea is broadened for more efficient and targeted treatment of advanced AD diseases.