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2-Phenylethynyl-benzaldehyde, an aromatic aldehyde with the molecular formula C16H12O, is a chemical compound known for its distinctive strong odor. It features a phenylethynyl group, which is a triple-bonded carbon chain attached to a benzene ring, contributing to its versatile reactivity. 2-PHENYLETHYNYL-BENZALDEHYDE is recognized for its potential as a precursor in the synthesis of pharmaceuticals, agrochemicals, and materials, as well as its applications in the development of organic electronic materials and as a fluorescent probe for sensing and imaging in biological and environmental systems.

59046-72-9

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59046-72-9 Usage

Uses

Used in Organic Chemical Synthesis:
2-Phenylethynyl-benzaldehyde is used as a building block in organic chemical synthesis for its versatile reactivity, allowing for the creation of a wide range of compounds with various applications.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 2-phenylethynyl-benzaldehyde is used as a precursor for the production of various pharmaceuticals, leveraging its reactivity to form new medicinal compounds.
Used in Agrochemical Industry:
Similarly, in the agrochemical industry, 2-PHENYLETHYNYL-BENZALDEHYDE serves as a precursor, contributing to the development of new agrochemical products.
Used in Material Science:
2-Phenylethynyl-benzaldehyde is utilized in material science for the development of new materials, taking advantage of its structural properties to enhance material performance.
Used in Organic Electronic Materials:
2-PHENYLETHYNYL-BENZALDEHYDE is also used in the research and development of organic electronic materials, where its unique properties can contribute to the performance of organic electronic devices.
Used as a Fluorescent Probe in Biological and Environmental Systems:
2-Phenylethynyl-benzaldehyde is employed as a fluorescent probe for sensing and imaging applications in biological and environmental systems, capitalizing on its fluorescent properties to detect and monitor various processes or substances.

Check Digit Verification of cas no

The CAS Registry Mumber 59046-72-9 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 5,9,0,4 and 6 respectively; the second part has 2 digits, 7 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 59046-72:
(7*5)+(6*9)+(5*0)+(4*4)+(3*6)+(2*7)+(1*2)=139
139 % 10 = 9
So 59046-72-9 is a valid CAS Registry Number.
InChI:InChI=1/C15H10O/c16-12-15-9-5-4-8-14(15)11-10-13-6-2-1-3-7-13/h1-9,12H

59046-72-9SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-(2-phenylethynyl)benzaldehyde

1.2 Other means of identification

Product number -
Other names 2-Phenylethyny-Benzaldehyde

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:59046-72-9 SDS

59046-72-9Relevant academic research and scientific papers

Addition of benzyl ethers to alkynes: A metal-free synthesis of 1: H -isochromenes

Chen, Cheng-Chun,Hou, Duen-Ren,Kotipalli, Trimurtulu,Kuan, Tzu-Hsuan

, p. 10390 - 10402 (2021/12/17)

Bromotrimethylsilane (TMSBr)-promoted intramolecular cyclization of (o-arylethynyl)benzyl ethers to form 1H-isochromenes at room temperature is reported. Further studies indicated that vinyl carbocations are the reaction intermediates which are stabilized by the conjugated aryl groups. Thus, O-addition of benzyl ethers/tetrahydropyrans to alkynes was achieved under metal-free, acidic conditions. These reaction conditions were compatible with an alkynyl Prins reaction; therefore, 1H-isochromenes were produced directly from alkynyl benzaldehydes and alkynyl alcohols using a one-pot procedure. This journal is

Tunable Synthesis of Indeno[1,2- c]furans and 3-Benzoylindenones via FeCl3-Catalyzed Carbene/Alkyne Metathesis Reaction of o-Alkynylbenzoyl Diazoacetates

Li, Bin,Shen, Nana,Yang, Yujie,Zhang, Xinying,Fan, Xuesen

supporting information, p. 388 - 393 (2021/01/13)

An efficient synthesis of indeno[1,2-c]furan and 3-benzoylindenone derivatives through a FeCl3-catalyzed carbene/alkyne metathesis reaction of o-alkynylbenzoyl diazoacetates is presented. Mechanistically, the key intermediate, vinyl iron carbene, is formed by 5-exo-dig carbocyclization and terminated with a formal [3 + 2] cycloaddition or carbonylation. To the best of our knowledge, this is the first example in which FeCl3 is used as a catalyst for a carbene/alkyne metathesis reaction. Finally, derivatization reactions were carried out to showcase the value of the products.

Facile preparation of 3-aryl-4-iodoisoquinolines from N-(o-Arylethynyl)benzyl p-toluenesulfonamides with iodine and base

Naruto, Hiroki,Togo, Hideo

, (2021/02/20)

Treatment of N-(o-arylethynyl)benzyl p-toluenesulfonamides with molecular iodine in the presence of NaHCO3 at 60 °C, followed by the reaction with tBuOK at room temperature gave 3-aryl-4-iodoisoquinolines in good yields. 4-Iodo-3-phenylisoquinoline, which is one of the obtained 3-aryl-4-iodoisoquinolines, was further transformed into isoquinoline derivatives smoothly. The present approach is a novel one-pot method for the preparation of 3-aryl-4-iodoisoquinolines from N-(o-arylethynyl)benzyl p-toluenesulfonamides under transition-metal-free conditions.

Gold Catalysis Meets Materials Science – A New Approach to π-Extended Indolocarbazoles

Hendrich, Christoph M.,Bongartz, Lukas M.,Hoffmann, Marvin T.,Zschieschang, Ute,Borchert, James W.,Sauter, Désirée,Kr?mer, Petra,Rominger, Frank,Mulks, Florian F.,Rudolph, Matthias,Dreuw, Andreas,Klauk, Hagen,Hashmi, A. Stephen K.

supporting information, p. 549 - 557 (2020/12/07)

Herein we describe a modular, convergent synthesis of substituted benzo[a]benzo[6,7]-indolo[2,3-h]carbazoles (BBICZs) using a bidirectional gold-catalyzed cyclization reaction as a key step. A building block strategy enabled the easy variation of substituents at different positions of the core structure and a general analysis of substitution effects on the materials properties of the target compounds. All BBICZs were fully characterized and their optical and electronic properties were studied experimentally as well as by computational methods. Organic thin-film transistors based on eight selected derivatives were fabricated by vacuum deposition and charge-carrier mobilities up to 1 cm2/Vs were measured. (Figure presented.).

Palladium-Catalyzed Aminomethylative Oppolzer-Type Cyclization of Enynes: Access to Aminomethylated Benzofulvenes

Huang, Hanmin,Huang, Renbin,Li, Renren,Yu, Bangkui

supporting information, p. 9510 - 9515 (2021/12/14)

A novel palladium-catalyzed Oppolzer-type cyclization reaction aided by the aminomethyl cyclopalladated complex has been developed, which provides rapid access to functionalized benzofulvenes with excellent stereoselectivity. The corresponding products can undergo Diels–Alder reaction with maleimides, providing a series of complex polycyclic compounds with excellent regio- and stereoselectivities.

Ruthenabenzene: A Robust Precatalyst

Gupta, Saswata,Su, Siyuan,Zhang, Yu,Liu, Peng,Wink, Donald J.,Lee, Daesung

supporting information, p. 7490 - 7500 (2021/05/26)

Metallaaromatics constitute a unique class of aromatic compounds where one or more transition metal elements are incorporated into the aromatic system, the parent of which is metallabenzene. One of the main concerns about metallabenzenes generally deals with the structural characterization related to their relative aromaticity compared to the carbon archetype. Transition metal-containing metallabenzenes are also implicated in certain catalytic processes such as alkyne metathesis polymerization; however, these transition metal-based metallaaromatic compounds have not been developed as a catalyst. Herein, we describe an effective strategy to generate diverse arrays of ruthenabenzenes and demonstrated them as an aromatic equivalent of the Grubbs-type ruthenium alkylidene catalysts. These ruthenabenzenes can be prepared via an enyne metathesis and metallotropic [1,3]-shift cascade process to form alkyne-chelated ruthenium alkylidene intermediates followed by spontaneous cycloaromatization. The aromatic nature of these complexes was confirmed by spectroscopic and X-ray crystallographic data, and the mechanistic pathways for the cycloaromatization process were studied by DFT calculations. These ruthenabenzenes display robust catalytic activity for metathesis and other transformations, which illustrates that metallabenzenes are not only compounds of structural and theoretical interests but also are a novel platform for new catalyst development.

Alumina-Mediated π-Activation of Alkynes

Akhmetov, Vladimir,Amsharov, Konstantin,Feofanov, Mikhail,Sharapa, Dmitry I.

supporting information, p. 15420 - 15426 (2021/09/30)

The ability to induce powerful atom-economic transformation of alkynes is the key feature of carbophilic π-Lewis acids such as gold- and platinum-based catalysts. The unique catalytic activity of these compounds in electrophilic activations of alkynes is explained through relativistic effects, enabling efficient orbital overlapping with π-systems. For this reason, it is believed that noble metals are indispensable components in the catalysis of such reactions. In this study, we report that thermally activated γ-Al2O3activates enynes, diynes, and arene-ynes in a manner enabling reactions that were typically assigned to the softest π-Lewis acids, while some were known to be triggered exclusively by gold catalysts. We demonstrate the scope of these transformations and suggest a qualitative explanation of this phenomenon based on the Dewar-Chatt-Duncanson model confirmed by density functional theory calculations.

Synthesis of N-Heterocyclic Carbine Silver(I) and Palladium(II) Complexes with Acylated Piperazine Linker and Catalytic Activity in Three Types of C—C Coupling Reactions

Liu, Qingxiang,Zhang, Xiantao,Zhao, Zhixiang,Li, Xinying,Zhang, Wei

supporting information, p. 605 - 613 (2021/02/01)

Two bis-imidazolium salts LH2·Cl2 and LH2·(PF6)2 with acylated piperazine linker and two N-heterocyclic carbene (NHC) silver(I) and palladium(II) complexes [L2Ag2](PF6)2 (1) and [L2Pd2Cl4] (2) were prepared. The crystal structures of LH2·Cl2 and 1 were confirmed by X-ray analysis. In 1, one 26-membered macrometallocycle was generated through two silver(I) ions and two bidentate ligands L. The catalytic activity of 2 was investigated in Sonogashira, Heck-Mizoroki and Suzuki-Miyaura reactions. The results displayed that these C—C coupling reactions can be smoothly carried out under the catalysis of 2.

Catalytic Asymmetric Tandem Reaction of o-Alkynylbenzaldehydes, Amines, and Diazo Compounds

Wu, Wei,Liao, Na,Wei, Qi,Huang, Jiaying,Huang, Qi,Peng, Yungui

supporting information, p. 6872 - 6876 (2021/09/14)

An efficient asymmetric tandem reaction of o-alkynylbenzaldehydes, amines, and diazo compounds catalyzed by chiral silver imidodiphosphate has been established. Chiral 1,2-dihydroisoquinoline analogues have a tertiary stereocenter at the C1 position, and substituents at the C3 position are available with up to 97% yields and 98% ee. These products can be elaborated into the corresponding β-aminophosphonates or PARP1-inhibitor analogues.

Synthetic method 1-2 -dihydrocyclobutene [a] naphthalene derivative and precursor thereof

-

Paragraph 0058-0061, (2020/10/04)

The invention relates to the field of organic synthetic chemistry, in particular to a 1,2-dihydrocyclobuteno[a] naphthalene derivative and a synthesis method of a precursor thereof. The invention provides a synthesis method of allenic ketone ester. According to the synthesis method, benzene ring-connected dieneyne ketone ester is synthesized for the first time; the dieneyne ketone ester is the precursor for synthesizing the 1,2-dihydrocyclobuteno[a] naphthalene, and has the advantages of being simple, convenient, efficient, mild in reaction condition, environmentally friendly, low in cost, low energy in consumption and the like.

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