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3-Phenoxybenzonitrile, with the chemical formula C13H9NO, is a white solid chemical compound that is insoluble in water but readily soluble in organic solvents. It serves as a versatile intermediate in the synthesis of various pharmaceuticals and agrochemicals, and also functions as a building block in the production of other chemical compounds. Despite its relatively low toxicity, caution is advised in handling and storage to prevent potential irritation to the eyes, skin, and respiratory tract from high-level exposure.

50789-45-2

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50789-45-2 Usage

Uses

Used in Pharmaceutical Industry:
3-Phenoxybenzonitrile is used as a key intermediate in the synthesis of pharmaceuticals for its ability to contribute to the development of new drugs. Its unique structure allows for the creation of a variety of medicinal compounds, enhancing the range of treatments available in the healthcare sector.
Used in Agrochemical Industry:
In the agrochemical field, 3-Phenoxybenzonitrile is utilized as an intermediate in the production of agrochemicals, contributing to the development of effective pesticides and other agricultural products. Its role in this industry is crucial for enhancing crop protection and yield.
Used in Chemical Compound Production:
3-Phenoxybenzonitrile also serves as a building block in the synthesis of other chemical compounds, playing a significant role in the chemical manufacturing process. Its versatility in chemical reactions makes it a valuable component in the creation of a wide array of products across different industries.

Check Digit Verification of cas no

The CAS Registry Mumber 50789-45-2 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 5,0,7,8 and 9 respectively; the second part has 2 digits, 4 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 50789-45:
(7*5)+(6*0)+(5*7)+(4*8)+(3*9)+(2*4)+(1*5)=142
142 % 10 = 2
So 50789-45-2 is a valid CAS Registry Number.
InChI:InChI=1/C13H9NO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H

50789-45-2SDS

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-Phenoxybenzonitrile

1.2 Other means of identification

Product number -
Other names 3-PHENOXYBENZONITRILE

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:50789-45-2 SDS

50789-45-2Relevant academic research and scientific papers

Atomically Dispersed Ru on Manganese Oxide Catalyst Boosts Oxidative Cyanation

Gates, Bruce C.,Guan, Erjia,Meng, Xiangju,Wang, Chengtao,Wang, Hai,Wang, Liang,Wang, Sai,Xiao, Feng-Shou,Xu, Dongyang,Xu, Hua,Yang, Bo,Zhang, Jian

, p. 6299 - 6308 (2020/07/21)

There is a strong incentive for environmentally benign and sustainable production of organic nitriles to avoid the use of toxic cyanides. Here we report that manganese oxide nanorod-supported single-site Ru catalysts are active, selective, and stable for oxidative cyanation of various alcohols to give the corresponding nitriles with molecular oxygen and ammonia as the reactants. The very low amount of Ru (0.1 wt %) with atomic dispersion boosts the catalytic performance of manganese oxides. Experimental and theoretical results show how the Ru sites enhance the ammonia resistance of the catalyst, bolstering its performance in alcohol dehydrogenation and oxygen activation, the key steps in the oxidative cyanation. This investigation demonstrates the high efficiency of a single-site Ru catalyst for nitrile production.

Cascade Process for Direct Transformation of Aldehydes (RCHO) to Nitriles (RCN) Using Inorganic Reagents NH2OH/Na2CO3/SO2F2 in DMSO

Fang, Wan-Yin,Qin, Hua-Li

, p. 5803 - 5812 (2019/05/14)

A simple, mild, and practical process for direct conversion of aldehydes to nitriles was developed feathering a wide substrate scope and great functional group tolerability (52 examples, over 90% yield in most cases) using inorganic reagents (NH2OH/Na2CO3/SO2F2) in DMSO. This method allows for transformations of readily available, inexpensive, and abundant aldehydes to highly valuable nitriles in a pot, atom, and step-economical manner without transition metals. This protocol will serve as a robust tool for the installation of cyano-moieties to complicated molecules.

Ullmann diaryl ether synthesis catalyzed by copper (I)/pyridine-functionalized silane

Zhang, Baohua,Shi, Lanxiang,Guo, Ruixia,Liu, Sijie

, p. 930 - 932 (2016/07/06)

Ullmann-type diaryl ether synthesis was performed under mild conditions in DMF/K2CO3using a pyridinefunctionalized silane as a ligand. The productswere obtained in good yields. This method tolerates a variety of functional groups and is effective in the synthesis of hindered diaryl ethers and heteroaryl ethers.

Copper-catalyzed synthesis of nitriles by aerobic oxidative reaction of alcohols and ammonium formate

Yadav, Dilip Kumar T.,Bhanage, Bhalchandra M.

, p. 5106 - 5110 (2013/11/06)

An efficient methodology has been developed for the synthesis of nitriles through an aerobic oxidative reaction of alcohols and ammonium formate with copper as a homogeneous catalyst under a normal air atmosphere and solvent-free conditions. This protocol uses the air as a green oxidant and ammonium formate as the nitrogen source. A wide range of substrates were well tolerated in the reaction that gave water as a byproduct. A facile protocol, which uses copper as an effective homogeneous catalyst, has been developed for the oxidative synthesis of nitriles from alcohols and ammonium formate. This system uses air as a green oxidant and produces water as an environmentally benign side product. Copyright

A novel oxidative transformation of alcohols to nitriles: An efficient utility of azides as a nitrogen source

Rokade, Balaji V.,Malekar, Sanjeev K.,Prabhu, Kandikere Ramaiah

supporting information; experimental part, p. 5506 - 5508 (2012/07/03)

An efficient methodology to oxidize benzylic and cinnamyl alcohols to their corresponding nitriles in excellent yields has been developed. This methodology employs DDQ as an oxidant and TMSN3 as a source of nitrogen in the presence of a catalytic amount of Cu(ClO4)2·6H 2O.

Metal-free arylation of oxygen nucleophiles with diaryliodonium salts

Jalalian, Nazli,Petersen, Tue B.,Olofsson, Berit

supporting information, p. 14140 - 14149,10 (2012/12/12)

Phenols and carboxylic acids are efficiently arylated with diaryliodonium salts. The reaction conditions are mild, metal free, and avoid the use of halogenated solvents, additives, and excess reagents. The products are obtained in good-to-excellent yields after short reaction times. Steric hindrance is very well tolerated, both in the nucleophile and diaryliodonium salt. The scope includes ortho- and halo-substituted products, which are difficult to obtain by metal-catalyzed protocols. Many functional groups are tolerated, including carbonyl groups, heteroatoms, and alkenes. Unsymmetric salts can be chemoselectively utilized to obtain products with hitherto unreported levels of steric congestion. The arylation has been extended to sulfonic acids, which can be converted to sulfonate esters by two different approaches. With recent advances in efficient synthetic procedures for diaryliodonium salts the reagents are now inexpensive and readily available. The iodoarene byproduct formed from the iodonium reagent can be recovered quantitatively and used to regenerate the diaryliodonium salt, which improves the atom economy. Copyright

Chemoselective Schmidt reaction mediated by triflic acid: Selective synthesis of nitriles from aldehydes

Rokade, Balaji V.,Prabhu, Kandikere Ramaiah

experimental part, p. 5364 - 5370 (2012/09/07)

An excellent utility of Schmidt reaction of aldehydes to access corresponding nitriles in an instantaneous reaction is demonstrated. The reaction of aldehydes with NaN3 and TfOH furnishes the corresponding nitriles in near quantitative yields and tolerates a variety of electron-withdrawing and electron-donating substituents on the substrates. Formanilides, a common side product in Schmidt reaction, is not observed in this reaction. Besides these advantages, the salient feature of this reaction is that it exhibits a remarkable chemoselectivity, as acid and ketone functionalities are well tolerated under the reaction conditions. The reaction is easily scalable, high yielding, and nearly instantaneous.

Room temperature, metal-free synthesis of diaryl ethers with use of diaryliodonium salts

Jalalian, Nazli,Ishikawa, Eloisa E.,Silva, Luiz F.,Olofsson, Berit

supporting information; experimental part, p. 1552 - 1555 (2011/04/26)

A fast, high-yielding synthesis of diaryl ethers with use of mild and metal-free conditions has been developed. The scope includes bulky ortho-substituted diaryl ethers, which are difficult to obtain by metal-catalyzed protocols. Halo-substituents, racemization-prone amino acid derivatives, and heteroaromatics are also tolerated. The methodology is expected to be of high utility in the synthesis of complex molecules and in the pharmaceutical industry.

CuI nanoparticles for C-N and C-O cross coupling of heterocyclic amines and phenols with chlorobenzenes

Sreedhar,Arundhathi,Reddy, P. Linga,Kantam, M. Lakshmi

supporting information; experimental part, p. 7951 - 7954 (2010/01/16)

(Chemical Equation Presented) Employing CuI nanoparticles as an efficient catalyst for the cross-coupling reactions of various N/O nucleophilic reagents with aryl chlorides could be successfully carried out under mild conditions in the absence of both the ligands and strong bases. A variety of products including N-arylimidazoles and aryl ethers were synthesized in good to excellent yields. 2009 American Chemical Society.

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