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3-Bromophenol is an organic compound with the chemical formula C6H4BrOH, featuring a bromine atom attached to a phenol group. It is a low-melting pale yellow semi-solid that is soluble in ether, ethanol, and chloroform. 3-Bromophenol is known for its role as an enzyme inhibitor and serves as a crucial intermediate in various chemical syntheses.

591-20-8

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591-20-8 Usage

Uses

Used in Pharmaceutical Industry:
3-Bromophenol is used as an intermediate for the synthesis of various pharmaceuticals, including the anticancer analgesic tramadol. It plays a significant role in the production of triarylmethane thiophene anti-tuberculosis drugs and 4-aryl piperidine antipruritic drugs.
Used in Agrochemical Industry:
In the agrochemical sector, 3-Bromophenol is utilized as an intermediate in the development of various agrochemicals, contributing to the creation of products that help protect crops and enhance agricultural productivity.
Used in Dye Industry:
3-Bromophenol is also employed as an intermediate in the manufacture of dyestuff, where it contributes to the production of a range of dyes used in different industries, including textiles and plastics.
Used in Organic Synthesis:
3-Bromophenol acts as an enzyme inhibitor and is used in the preparation of 3-bromophenyl ester by reacting with benzoyl chloride in the presence of triethylamine as a catalyst. This reaction is an essential step in organic synthesis, where 3-bromophenol serves as a key building block for the creation of more complex molecules.
Additionally, 3-Bromophenol is an intermediate of organic synthesis and can be used to synthesize 3-bromoanisole, further expanding its applications in the chemical industry.

Preparation

3-bromophenol is synthesized by diazotization and bromination of 3-aminophenol. Dissolve 3-aminophenol in sulfuric acid, cool to below 10°C, and add aqueous sodium nitrite dropwise. After the diazotization reaction, the filtrate is filtered and hydrolyzed with cuprous bromide. Then distillation, collect the evaporated liquid with table salt and filter, the filtrate is extracted with ether, the extract is dried, distilled to recover the ether, and then distilled 3-bromophenol.

Check Digit Verification of cas no

The CAS Registry Mumber 591-20-8 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 5,9 and 1 respectively; the second part has 2 digits, 2 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 591-20:
(5*5)+(4*9)+(3*1)+(2*2)+(1*0)=68
68 % 10 = 8
So 591-20-8 is a valid CAS Registry Number.
InChI:InChI=1/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H

591-20-8 Well-known Company Product Price

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  • Alfa Aesar

  • (A14849)  3-Bromophenol, 98%   

  • 591-20-8

  • 10g

  • 453.0CNY

  • Detail
  • Alfa Aesar

  • (A14849)  3-Bromophenol, 98%   

  • 591-20-8

  • 50g

  • 1439.0CNY

  • Detail
  • Alfa Aesar

  • (A14849)  3-Bromophenol, 98%   

  • 591-20-8

  • 250g

  • 6139.0CNY

  • Detail

591-20-8SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-Bromophenol

1.2 Other means of identification

Product number -
Other names 3-bromophenyl alcohol

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:591-20-8 SDS

591-20-8Relevant academic research and scientific papers

Highly efficient heterogeneous V2O5@TiO2 catalyzed the rapid transformation of boronic acids to phenols

Upadhyay, Rahul,Singh, Deepak,Maurya, Sushil K.

supporting information, p. 3925 - 3931 (2021/08/24)

A V2O5@TiO2 catalyzed green and efficient protocol for the hydroxylation of boronic acid into phenol has been developed utilizing environmentally benign oxidant hydrogen peroxide. A wide range of electron-donating and the electron-withdrawing group-containing (hetero)aryl boronic acids were transformed into their corresponding phenol. The methodology was also applied successfully to transform various natural and bioactive molecules like tocopherol, amino acids, cinchonidine, vasicinone, menthol, and pharmaceuticals such as ciprofloxacin, ibuprofen, and paracetamol. The other feature of the methodology includes gram-scale synthetic applicability, recyclability, and short reaction time.

Highly efficient, recyclable and alternative method of synthesizing phenols from phenylboronic acids using non-endangered metal: Samarium oxide

Yusoff, Hanis Mohd,Bala Chandran, Prasana Devi,Sayuti, Fatin Amira Binti,Kan, Su-Yin,Mohd Radzi, Siti Aisha,Yong, Fu-Siong Julius,Lee, Oon Jew,Chia, Poh Wai

, (2021/06/25)

Oxidation of phenylboronic acid to phenol is one of the important industrial processes and it is generally employed in the plastic, explosive and drug manufacturing industries. Over the past decades, numerous efficient methods have been described for the generation of phenols from phenylboronic acids in the presence of oxidant. However, these methods suffered from various limitations, including the use of expensive, toxic reagents and sophisticated protocol to synthesise the phenols. Additionally, some of these reported literatures employed endangered metals, in which mankind is facing the risk of limited supply of these elements in 20 years’ time from now. As such, a viable alternative and green method for achieving organic synthesis is highly sought after by the chemists of today. Herein, we report for the first time a facile, efficient and alternative method in the preparation of phenols from phenylboronic acids using non-endangered metal as catalyst. In all cases, all phenols were afforded in satisfactory yields (81–96%) by employing column-free method. In the recyclability study, the Sm2O3 catalyst was found to possess good catalytic performance, even after being reused for five consecutive times (96–91%). In addition, SEM result revealed that the morphology of the recycled Sm2O3 catalyst was well preserved after five successive uses, which indicate no observable changes occurred in the recovered catalysts. As a final note, the current method is anticipated to be useful for industries manufacturing chemical intermediates as it provides an alternative method of catalysis by using a non-endangered metal in organic transformations.

Synthesis of Polysubstituted Meta-Halophenols by Anion-Accelerated 2π-Electrocyclic Ring Opening

Staudt, Markus,S?lling, Theis,Bunch, Lennart

supporting information, p. 10941 - 10947 (2021/06/16)

Disrotatory – thermally allowed – 2π-electrocyclic ring-opening reactions require high temperatures to proceed. Herein, we report the first anion-accelerated 2π-electrocyclic ring opening of 6,6-dihalobicyclo[3.1.0]hexan-2-ones at low temperature to give the corresponding meta-halophenols in good to high yields (18 examples, 29–92 % yield, average: 65 %). Many of the phenols have unconventional substitution patterns and are reported here for the first time. Furthermore, the strength of the methodology was shown by the total synthesis of the densely functionalized phenolic natural product caramboxin (isolated as the lactam dehydrate). The reaction mechanism underlying the anion-acceleration was investigated in an ab initio study, which concluded that base-mediated proton abstraction anti to the concurrently departing endo-bromine was the initiating step in an overall concerted reaction mechanism leading directly to the meta-halophenol.

Nickel Hydride Catalyzed Cleavage of Allyl Ethers Induced by Isomerization

Kathe, Prasad M.,Berkefeld, Andreas,Fleischer, Ivana

supporting information, p. 1629 - 1632 (2021/02/09)

This report discloses the deallylation of O - and N -allyl functional groups by using a combination of a Ni-H precatalyst and excess Bronsted acid. Key steps are the isomerization of the O - or N -allyl group through Ni-catalyzed double-bond migration followed by Bronsted acid induced O/N-C bond hydrolysis. A variety of functional groups are tolerated in this protocol, highlighting its synthetic value.

Copper and L-(?)-quebrachitol catalyzed hydroxylation and amination of aryl halides under air

Bao, Xuefei,Chen, Guoliang,Dong, Jinhua,Du, Fangyu,Li, Hui,Liang, Xinjie,Wu, Ying,Zhang, Yongsheng

supporting information, (2020/08/03)

L-(?)-Quebrachitol, a natural product obtained from waste water of the rubber industry, was utilized as an efficient ligand for the copper-catalyzed hydroxylation and amination of aryl halides to selectively give phenols and aryl amines in water or 95percent ethanol. In addition, the hydroxylation of 2-chloro-4-hydroxybenzoic acid was validated on a 100-g scale under air.

Quaternary ammonium hydroxide-functionalized g-C3N4 catalyst for aerobic hydroxylation of arylboronic acids to phenols

Muhammad, Ibrahim,Mannathan, Subramaniyan,Sasidharan, Manickam

, p. 1470 - 1476 (2020/07/13)

A new and efficient metal-free approach toward the synthesis of phenols via an aerobic hydroxylation of arylboronic acids by using a novel quaternary ammonium hydroxide g-C3N4 catalyst has been described. The functionalized quaternary ammonium hydroxide (g-C3N4-OH) has been prepared from graphitic carbon nitride (g-C3N4) scaffold by converting the residual –NH2 and –NH groups to quaternary methyl ammonium iodide by performing a methylation reaction with methyl iodide followed by ion-exchange with 0.1 N KOH or anion exchange resin Amberlyst A26 (OH- form) by post-synthetic modification. The resultant g-C3N4-OH was characterized by XRD, FTIR, field-emission scanning electron microscope (FESEM), high-resolution transmission electron microscope (HRTEM), N2 adsorption/desorption isotherms, and acid–base titration. Tested as solid-base catalysts, the g-C3N4-OH showed excellent catalytic activity in the aerobic hydroxylation reaction by converting a variety of arylboronic acids to the corresponding phenols in high yields. More importantly, the g-C3N4-OH solid-base has been successfully reused four times with the minor loss of initial catalytic activity (10.5percent).

A scalable and green one-minute synthesis of substituted phenols

Elumalai, Vijayaragavan,Hansen, J?rn H.

, p. 40582 - 40587 (2020/11/18)

A mild, green and highly efficient protocol was developed for the synthesis of substituted phenols via ipso-hydroxylation of arylboronic acids in ethanol. The method utilizes the combination of aqueous hydrogen peroxide as the oxidant and H2O2/HBr as the reagent under unprecedentedly simple and convenient conditions. A wide range of arylboronic acids were smoothly transformed into substituted phenols in very good to excellent yields without chromatographic purification. The reaction is scalable up to at least 5 grams at room temperature with one-minute reaction time and can be combined in a one-pot sequence with bromination and Pd-catalyzed cross-coupling to generate more diverse, highly substituted phenols.

Activity and specificity studies of the new thermostable esterase EstDZ2

Myrtollari, Kamela,Katsoulakis, Nikolaos,Zarafeta, Dimitra,Pavlidis, Ioannis V.,Skretas, Georgios,Smonou, Ioulia

supporting information, (2020/09/16)

In this paper, we study the activity and specificity of EstDZ2, a new thermostable carboxyl esterase of unknown function, which was isolated from a metagenome library from a Russian hot spring. The biocatalytic reaction employing EstDZ2 proved to be an efficient method for the hydrolysis of aryl p-, o- or m-substituted esters of butyric acid and esters of secondary alcohols. Docking studies revealed structural features of the enzyme that led to activity differences among the different substrates.

Versatile catalysis of “natural extract”: oxidation of sulfides and alcohols and ipso-hydroxylation of arylboronic acids

Dutta, Apurba,Ali, Abdul Aziz,Sarma, Diganta

, p. 2379 - 2388 (2019/06/28)

Abstract: In the present work, we have described the versatile applications of naturally available inexpensive citrous lemon juice as biocatalyst for controlled oxidation of sulfides and alcohols and ipso-hydroxylation of arylboronic acids using 30% H2O2 as a green oxidant. A series of structurally divergent sulfides and benzyl alcohols were oxidized to their corresponding sulfoxides and aldehydes, respectively, with good-to-excellent yields. Similarly, aryl and heteroaryl boronic acids were rapidly, often within minutes, transformed to their corresponding phenols at room temperature. Graphic abstract: [Figure not available: see fulltext.]

Polymer-supported eosin Y as a reusable photocatalyst for visible light mediated organic transformations

Sridhar, Arunasalam,Rangasamy, Rajmohan,Selvaraj, Mari

, p. 17974 - 17979 (2019/12/02)

A novel polymer-supported recyclable photocatalyst has been developed for visible light mediated oxidation reactions. The organic dye eosin Y was loaded on macroporous commercially available Amberlite IRA 900 chloride resin and exploited as a photocatalyst for visible light mediated oxidation of thioethers to sulfoxides and phenylboronic acids to phenols under open atmospheric air. Varieties of functional groups were well tolerated during oxidation. The catalyst is recyclable for six cycles without significant loss in its efficiency. Furthermore, gram-scale oxidation of sulfides to sulfoxides has been demonstrated to prove the commercial viability of the method.

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