1798-99-8

Basic information

• Product Name: (3-BROMO-PHENOXY)-ACETIC ACID
• Synonyms: (3-bromophenoxy)acetic acid(SALTDATA: FREE);2-(3-BroMophenoxy)acetic acid;2-(3-bromophenoxy)ethanoic acid
• CAS NO: 1798-99-8
• Molecular Formula: C₈H₇BrO₃
• Molecular Weight: 231.05
• Mol File: 1798-99-8.mol
• Article Data: 12

Chemical Properties

• Boiling Point: 328.5 °C at 760 mmHg
• Flash Point: 152.4 °C
• Appearance: /
• Density: 1.641 g/cm³
• Vapor Pressure: 7.63E-05mmHg at 25°C
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: pK1: 3.09 (25°C)
• CAS DataBase Reference: (3-BROMO-PHENOXY)-ACETIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: (3-BROMO-PHENOXY)-ACETIC ACID(1798-99-8)
• EPA Substance Registry System: (3-BROMO-PHENOXY)-ACETIC ACID(1798-99-8)

Safety Data

• Hazardous Substances Data: 1798-99-8(Hazardous Substances Data)

Usage

General Description

(3-Bromo-phenoxy)-acetic acid is a chemical compound with the formula C8H7BrO3. It is a derivative of acetic acid with a bromophenyl group attached to the alpha carbon. (3-BROMO-PHENOXY)-ACETIC ACID is commonly used as a building block in organic synthesis and pharmaceutical research. It is also used as an intermediate in the production of herbicides and pesticides. In addition, (3-bromo-phenoxy)-acetic acid has potential applications in the treatment of various diseases due to its ability to interact with biological systems. However, it is important to handle this chemical with care, as it is classified as a hazardous substance with potential health and environmental risks.

InChI:InChI=1/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1

Upstream product

• 111758-64-6 methyl 3-Bromophenoxyacetate 
• 591-20-8 3-Bromophenol 
• 79-08-3 bromoacetic acid 
• 277331-38-1 tert-butyl 2-(3-bromophenoxy)acetate 
• 138139-14-7 ethyl 3-bromophenyloxyacetate 
• 79-11-8 chloroacetic acid 

Downstream Products

• 6467-28-3 3-Brom-4-<2-methylen-butyryl>-phenoxyessigsaeure 
• 111758-64-6 methyl 3-Bromophenoxyacetate 
• 591-20-8 3-Bromophenol 
• 124-38-9 carbon dioxide 
• 201230-82-2 carbon monoxide 
• 1214-81-9 (3-Bromo-4-butyryl-phenoxy)-acetic acid 
• 943742-46-9 {3-[2-(4-bromo-phenoxy)-acetylamino]-benzyl}-carbamic acid benzyl ester 
• 496052-50-7 1-bromo-3-(fluoromethoxy)benzene 
• 1595290-64-4 tert-butyl 5-((tert-butoxycarbonyl)(2-(3-(2-(cyclopropylamino)-2-oxoethoxy)phenyl)-5-methylpyrimidin-4-yl)amino)-1H-indazole-1-carboxylate 
• 1595290-65-5 tert-butyl 5-((tert-butoxycarbonyl)(2-(3-(2-((1-(tert-butoxycarbonyl)piperidin-4-yl)amino)-2-oxoethoxy)phenyl)-5-methylpyrimidin-4-yl)amino)-1H-indazole-1-carboxylate 
• 1595289-53-4 tert-butyl 5-((tert-butoxycarbonyl)(2-(3-(2-((1-(tert-butoxycarbonyl)piperidin-4-yl)amino)-2-oxoethoxy)phenyl)-5-methylpyrimidin-4-yl)amino)-1H-indazole-1-carboxylate 
• 1017020-52-8 2-(3-bromophenoxy)-N-cyclopropylacetamide 
• 1595290-69-9 N-cyclopropyl-2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetamide 
• 1595290-72-4 tert-butyl 4-(2-(3-bromophenoxy)acetamido)piperidine-1-carboxylate 

Relevant articles and documents

NOVEL COMPOUNDS AND THERAPEUTICS USES THEREOF

The invention relates to novel compounds with the ability to link an immune response to a defined therapeutic target, to the use of said compounds in treating cancer and infectious diseases, to compositions containing said compounds, processes for their preparation and to novel intermediates used in said process.

Synthesis, evaluation and in silico molecular modeling of pyrroyl-1,3,4-thiadiazole inhibitors of InhA

Enoyl acyl carrier protein reductase (ENR) is an essential type II fatty acid synthase (FAS-II) pathway enzyme that is an attractive target for designing novel antitubercular agents. Herein, we report sixty-eight novel pyrrolyl substituted aryloxy-1,3,4-thiadiazoles synthesized by three-step optimization processes. Three-dimensional quantitative structure-activity relationships (3D-QSAR) were established for pyrrolyl substituted aryloxy-1,3,4-thiadiazole series of InhA inhibitors using the comparative molecular field analysis (CoMFA). Docking analysis of the crystal structure of ENR performed by using Surflex-Dock in Sybyl-X 2.0 software indicates the occupation of pyrrolyl substituted aryloxy 1,3,4-thiadiazole into hydrophobic pocket of InhA enzyme. Based on docking and database alignment rules, two computational models were established to compare their statistical results. The analysis of 3D contour plots allowed us to investigate the effect of different substituent groups at different positions of the common scaffold. In vitro testing of ligands using biological assays substantiated the efficacy of ligands that were screened through in silico methods.

Radical decarboxylative fluorination of aryloxyacetic acids using N-fluorobenzenesulfonimide and a photosensitizer

Fluorinated methoxy arenes are emerging as important motifs in both agrochemicals and pharmaceuticals. A novel technique for the synthesis of monofluoromethoxy arenes through the direct fluorodecarboxylation of carboxylic acids was developed that uses photosensitizers and N-fluorobenzenesulfonimide (NFSI). Utilization of the oxidatively mild fluorine transfer agent NFSI enabled the synthesis of fluoromethyl ethers that were previously inaccessible with decarboxylative fluorinations performed with Selectfluor. Mechanistic studies are consistent with the photosensitizer effecting oxidation of the aryloxyacetic acid.