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3-Bromobenzoylacetonitrile, with the molecular formula C10H6BrNO, is a chemical compound derived from benzoyl cyanide. It features a benzene ring with a bromine substituent and a nitrile group attached to an acetone moiety. This versatile building block in organic synthesis is known for its ability to participate in various chemical reactions, such as nucleophilic aromatic substitution and Grignard reactions. It is also recognized for its potential use in the development of new materials and as a precursor for fluorescent dyes and pharmaceuticals. However, due to its hazardous nature, it requires careful handling.

70591-86-5

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70591-86-5 Usage

Uses

Used in Pharmaceutical Industry:
3-Bromobenzoylacetonitrile is used as an intermediate in the synthesis of pharmaceuticals for its ability to facilitate various chemical reactions, contributing to the development of new drugs and therapeutic agents.
Used in Agrochemical Industry:
In the agrochemical sector, 3-Bromobenzoylacetonitrile serves as an intermediate in the production of agrochemicals, aiding in the synthesis of compounds that are used in pest control and crop protection.
Used in Organic Synthesis:
3-Bromobenzoylacetonitrile is used as a versatile building block in organic synthesis for its capacity to engage in multiple chemical reactions, enabling the creation of a wide range of organic compounds.
Used in Material Science:
3-BROMOBENZOYLACETONITRILE is utilized in the development of new materials, taking advantage of its chemical properties to enhance or create innovative material technologies.
Used as a Precursor in Fluorescent Dyes and Pharmaceuticals:
3-Bromobenzoylacetonitrile is used as a precursor in the production of fluorescent dyes and pharmaceuticals, capitalizing on its chemical structure to produce specialized compounds for various applications, including medical imaging and therapeutics.

Check Digit Verification of cas no

The CAS Registry Mumber 70591-86-5 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 7,0,5,9 and 1 respectively; the second part has 2 digits, 8 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 70591-86:
(7*7)+(6*0)+(5*5)+(4*9)+(3*1)+(2*8)+(1*6)=135
135 % 10 = 5
So 70591-86-5 is a valid CAS Registry Number.
InChI:InChI=1/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2

70591-86-5SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-(3-Bromophenyl)-3-oxopropanenitrile

1.2 Other means of identification

Product number -
Other names 3-(3-bromophenyl)-3-oxopropanenitrile

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:70591-86-5 SDS

70591-86-5Relevant academic research and scientific papers

Deadly KCN and pricey metal free track for accessing β-ketonitriles employing mild reaction conditions

Sharma, Pawan K.,Kumar, Rajiv,Ram, Sita,Chandak, Navneet

supporting information, p. 1847 - 1856 (2021/04/26)

A one pot synthesis of β-ketonitriles from readily accessible 3-chloropropenals using economically benign iodine, aqueous ammonia and sodium hydroxide solution, employing mild reaction conditions have been described. This report presents a convenient, inexpensive, highly toxic-matter-free and eco-friendly approach for β-ketonitriles.

Selective Synthesis of β-Ketonitriles via Catalytic Carbopalladation of Dinitriles

Zeng, Ge,Liu, Jichao,Shao, Yinlin,Zhang, Fangjun,Chen, Zhongyan,Lv, Ningning,Chen, Jiuxi,Li, Renhao

, p. 861 - 867 (2021/01/09)

A practical, convenient, and highly selective method of synthesizing β-ketonitriles from the Pd-catalyzed addition of organoboron reagents to dinitriles has been developed. This method provides excellent functional-group tolerance, a broad scope of substrates, and the convenience of using commercially available substrates. The method is expected to show further utility in future synthetic procedures.

One-Pot Four-Component Coupling Approach to Polyheterocycles: 6 H-Furo[3,2- f]pyrrolo[1,2- d][1,4]diazepine

Yoon, Seok Hyun,Kim, Sung June,Kim, Ikyon

, p. 15082 - 15091 (2020/12/02)

A novel polyheterocyclic chemical space, 6H-furo[3,2-f]pyrrolo[1,2-d][1,4]diazepine, was generated by a one-pot four-component coupling reaction where multiple bonds (three C-C, one C-O, and one C-N) were formed through a domino sequence. Two heterocyclic rings (furan and diazepine) were sequentially constructed from the monocyclic pyrrole derivative under environment-friendly reaction conditions to furnish the tricyclic fused scaffold.

3-PHOSPHOGLYCERATE DEHYDROGENASE INHIBITORS AND USES THEREOF

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Paragraph 00323; 00326; 00327, (2017/09/27)

The present invention provides compounds, compositions thereof, and methods of using the same.

One-pot synthesis of benzoylacetonitriles through sequential Pd-catalyzed carbonylation and decarboxylation

Lee, Sunwoo,Kim, Han-Sung,Min, Hongkeun,Pyo, Ayoung

, p. 239 - 242 (2015/12/31)

Benzoylacetonitrile were prepared through sequential carbonylation and decarboxylation. The palladium-catalyzed carbonylation of aryl iodides and methyl cyanoacetate using Mo(CO)6 as a carbon monoxide source afforded beta-keto cyanoesters, and then the subsequent reaction with Li/H2O produced the desired benzoylacetonitriles.

PYRAZOLOPYRIMIDINE MACROCYCLES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION

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Page/Page column 18; 19, (2015/09/22)

The disclosure generally relates to compounds of formula I, including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

PYRAZOLOPYRIMIDINE MACROCYCLES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION

-

Page/Page column 21, (2015/09/23)

The disclosure generally relates to compounds of formula I, including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV integrase, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

PYRAZOLOPYRIMIDINE MACROCYCLES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION

-

Page/Page column 23; 24, (2015/09/28)

The disclosure generally relates to compounds of formula I, including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compound

Cascade synthesis of 3-aza-bicyclo[3.1.0]hex-2-ene derivatives from N-allyl enamines

Zhai, Sheng-Xian,Dong, Hong-Ru,Chen, Zi-Bao,Hu, Yi-Ming,Dong, Heng-Shan

, p. 8405 - 8412 (2015/03/04)

An efficient iodine-mediated cascade synthesis of 3-aza-bicyclo[3.1.0]hex-2-ene derivatives from easily prepared N-allyl enamines has been developed. The advantages of the reaction include facilitative preparation of substrates 3a-t, good functional group tolerance and transition-metal-free conditions.

INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION

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Page/Page column 24; 25, (2014/03/22)

The disclosure generally relates to compounds of formula (I), including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compou

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