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(4-CHLORO-PHENYL)-PROPYNOIC ACID ETHYL ESTER, with the molecular formula C10H9ClO2, is an ethyl ester of (4-chlorophenyl)propynoic acid. It is a derivative of propynoic acid featuring a chlorine substituent on the phenyl ring. This chemical compound is widely utilized in the synthesis of pharmaceuticals and agrochemicals, serving as a key building block for a variety of organic reactions. Additionally, it plays a significant role in research and development across different industries, although it may pose certain hazards that necessitate careful handling and adherence to proper safety protocols.

20026-96-4

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20026-96-4 Usage

Uses

Used in Pharmaceutical Industry:
(4-CHLORO-PHENYL)-PROPYNOIC ACID ETHYL ESTER is used as a synthetic intermediate for the development of various pharmaceutical compounds. Its unique structure allows it to be a versatile building block in the creation of new drugs with potential therapeutic applications.
Used in Agrochemical Industry:
In the agrochemical sector, (4-CHLORO-PHENYL)-PROPYNOIC ACID ETHYL ESTER is employed as a precursor in the synthesis of agrochemicals. Its properties make it suitable for the development of pesticides, herbicides, and other crop protection agents that can enhance agricultural productivity and crop quality.
Used in Research and Development:
(4-CHLORO-PHENYL)-PROPYNOIC ACID ETHYL ESTER is utilized as a research compound in various scientific investigations. Its potential applications in different industries make it a valuable tool for exploring new chemical reactions, developing innovative materials, and understanding the underlying mechanisms of various chemical processes.

Check Digit Verification of cas no

The CAS Registry Mumber 20026-96-4 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 2,0,0,2 and 6 respectively; the second part has 2 digits, 9 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 20026-96:
(7*2)+(6*0)+(5*0)+(4*2)+(3*6)+(2*9)+(1*6)=64
64 % 10 = 4
So 20026-96-4 is a valid CAS Registry Number.
InChI:InChI=1/C11H9ClO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2H2,1H3

20026-96-4SDS

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 ethyl 3-(4-chlorophenyl)prop-2-ynoate

1.2 Other means of identification

Product number -
Other names (4-Chlor-phenyl)-propiolsaeure-aethylester

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:20026-96-4 SDS

20026-96-4Relevant academic research and scientific papers

Synthesis of novel benzochromenes using triarylphosphines, alkyl X-phenylpropiolates and 2-hydroxy-1-naphthaldehyde

Gholami, Hamid Reza,Asghari, Sakineh

, p. 206 - 209 (2018)

The reactions of a series of alkyl X-phenylpropiolates with 2-hydroxy-1-naphthaldehyde and triphenylphosphine led to benzochromenes in moderate yields. When the reactions were performed in the presence of bis(4-methoxyphenyl)phenylphosphine instead of tri

Gold-catalyzed partial hydrogenation of activated alkynes mediated by triphenylphosphine

Cocoletzi-Xochitiotzi, Ana Patricia,Hernández-Hernández, Miguel,Medina-Mercado, Ignacio,Jiménez-Martínez, Williams De Jesús,Mastranzo, Virginia Maricela,Porcel, Susana

supporting information, p. 2379 - 2386 (2020/08/19)

Gold(I) can exhibit a cooperative effect with triphenylphosphine, accelerating the triphenylphosphine-mediated partial hydrogenation of activated alkynes. In this protocol, 3-arylpropiolates are selectively reduced to the Z -isomer when the aryl ring bears an electron-donor substituent, whereas 3-arylpropynones are reduced to the E-isomers.

Consecutive Three-Component Coupling-Addition Synthesis of β-Amino Enoates and 3-Hydroxypyrazoles via Ethyl 3-Arylpropiolates

Niedballa, Jonas,Reiss, Guido J.,Müller, Thomas J. J.

supporting information, p. 5019 - 5024 (2020/07/24)

Two consecutive three-component syntheses furnishing β-amino enoates or 3-hydroxypyrazoles based upon the Sonogashira alkynylation of aryl iodides and ethyl propiolate were established in mostly excellent yields. The ethyl 3-arylpropiolate intermediates are Michael systems which are suited for concatenation with conjugate addition or cyclocondensation giving access to libraries of 21 different β-amino enoates and 17 different 3-hydroxypyrazoles. The rotational barrier of β-pyrrolidino enoates was assessed by studying the coalescence of pyrrolidinyl protons in VT-NMR spectra of electronically different substituted derivatives showing that the electronic substituent effect on the aryl group does not affect the height of the rotational barrier. This indicates that the substituents are essentially oriented orthogonally to the plane of the β-pyrrolidino enoates.

Metal-Free Oxidative [5+1] Cyclization of 1,5-Enynes for the Synthesis of Pyrazine 1-Oxide

Xia, Xiao-Feng,Zhao, Mingming,He, Wei,Zou, Lianghua,San, Xinxin,Wang, Dawei

supporting information, p. 3621 - 3626 (2020/08/05)

A chemo-selective nitrosylation of 1,5-enynes via a sequence of NO radical incorporation and intramolecular radical cyclization was reported. The formation of two C?N bonds and one C?O bond make this [5+1] cycloaddition reaction an efficient approach to synthesize pyrazine 1-oxides in moderate to good yields. Metal-free, short reaction time and mild conditions render this strategy more practical, eco-friendly and convenient. Synthetic utility of this protocol is highlighted by scaffolds diversification. (Figure presented.).

Rhodium-catalyzed enantioselective decarboxylative alkynylation of allenes with arylpropiolic acids

Grugel, Christian P.,Breit, Bernhard

supporting information, p. 1066 - 1069 (2018/02/23)

A rhodium-catalyzed chemo-, regio-, and enantioselective intermolecular decarboxylative alkynylation of terminal allenes with arylpropiolic acids is reported. Employing a Rh(I)/(R)-Tol-BINAP catalytic system, branched allylic 1,4-enynes were obtained under mild conditions. The overall utility of this protocol is exemplified by a broad functional group compatibility.

A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones

Schmitt, Daniel C.,Niljianskul, Nootaree,Sach, Neal W.,Trujillo, John I.

supporting information, p. 256 - 260 (2018/05/24)

A modular, two-pot assembly of 7-arylpyrazolo[1,5-a]pyrimidones from aryl/heteroaryl halides and aminopyrazoles in library format was developed. Sonogashira coupling of aryl bromides with triethyl orthopropiolate, followed by in situ orthoester hydrolysis

Phosphine-mediated partial reduction of alkynes to form both (E)- and (Z)-alkenes

Pierce, Brett M.,Simpson, Brittany F.,Ferguson, Kane H.,Whittaker, Rachel E.

supporting information, p. 6659 - 6662 (2018/09/29)

A mild, phosphine-mediated partial reduction of alkynyl carbonyls to the corresponding alkenes was developed. Tuning of the reaction conditions led to either the (E)- or (Z)-diastereomer with high selectivity. A range of alkynyl esters, amides, and ketones were reduced to form alkenes in good to high yields and with excellent functional group tolerance.

Gold(I)/Chiral N,N′-Dioxide–Nickel(II) Relay Catalysis for Asymmetric Tandem Intermolecular Hydroalkoxylation/Claisen Rearrangement

Li, Jun,Lin, Lili,Hu, Bowen,Zhou, Pengfei,Huang, Tianyu,Liu, Xiaohua,Feng, Xiaoming

supporting information, p. 885 - 888 (2017/01/13)

A highly efficient asymmetric cascade reaction between alkynyl esters and allylic alcohols has been realized. Key to success was the combination of a hydroalkoxylation reaction catalyzed by a π-acidic gold(I) complex with a Claisen rearrangement catalyzed by a chiral Lewis acidic N,N′-dioxide–nickel(II) complex. A range of acyclic α-allyl β-keto esters were synthesized in high yields (up to 99 %) with good diastereoselectivities (up to 97:3) and excellent enantioselectivities (up to 99 % ee) under mild reaction conditions. These products can be easily transformed into optically active β-hydroxy esters, β-hydroxy acids, or 1,3-diols.

Gold-catalyzed Fluorination of Alkynyl Esters and Ketones: Efficient Access to Fluorinated 1,3-Dicarbonyl Compounds

Zeng, Xiaojun,Lu, Zhichao,Liu, Shiwen,Hammond, Gerald B.,Xu, Bo

supporting information, p. 4062 - 4066 (2017/11/30)

We developed an efficient synthesis of 2-fluoro-1,3-dicarbonyl compounds using readily available alkynyl ketones or esters as starting material. The key step is the insertion of hydrogen fluoride (HF) to the gold carbene intermediate generated from cationic gold catalyzed addition of N-oxides to alkynyl ketones or esters. This method gives excellent chemical yields and regioselectivity with good functional group tolerance. (Figure presented.).

Enantioselective Palladium-Catalyzed Oxidative Cascade Cyclization of Aliphatic Alkenyl Amides

Du, Wei,Gu, Qiangshuai,Li, Yang,Lin, Zhenyang,Yang, Dan

supporting information, p. 316 - 319 (2017/04/21)

The catalyst system of Pd(TFA)2/(S,S)-diPh-pyrox is reported to promote the highly efficient enantioselective oxidative cascade cyclization of alkene-tethered aliphatic acrylamides under mild aerobic conditions. A series of pyrrolizidine derivatives have been synthesized in good yield and excellent enantioselectivity. Deuterium-labeling experiments have revealed that the reaction proceeded through an anti-aminopalladation (anti-AP) pathway with high selectivity. The transition states for the anti-AP step have been calculated to account for the observed enantioselectivity.

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