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Benzenepropanoic acid fluoride, also known as 3-phenylpropanoic acid fluoride or α-phenylpropionic acid fluoride, is an organic compound with the chemical formula C9H9FO2. It is a colorless liquid that is soluble in organic solvents and has a molecular weight of 168.16 g/mol. Benzenepropanoic acid fluoride is a derivative of benzenepropanoic acid, where the hydroxyl group (-OH) is replaced by a fluorine atom (-F). Benzenepropanoic acid fluoride is an important intermediate in the synthesis of various pharmaceuticals, agrochemicals, and other specialty chemicals, as it can be used in the preparation of esters, amides, and other functionalized compounds. Due to its reactivity and stability, it is widely used in the chemical industry for the development of new compounds and materials.

458-69-5

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458-69-5 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 458-69-5 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 4,5 and 8 respectively; the second part has 2 digits, 6 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 458-69:
(5*4)+(4*5)+(3*8)+(2*6)+(1*9)=85
85 % 10 = 5
So 458-69-5 is a valid CAS Registry Number.

458-69-5SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-phenylpropanoyl fluoride

1.2 Other means of identification

Product number -
Other names 3-phenylpropionyl fluoride

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:458-69-5 SDS

458-69-5Relevant academic research and scientific papers

Rapid and column-free syntheses of acyl fluorides and peptides usingex situgenerated thionyl fluoride

Lee, Cayo,Sammis, Glenn M.,Thomson, Brodie J.

, p. 188 - 194 (2021/12/31)

Thionyl fluoride (SOF2) was first isolated in 1896, but there have been less than 10 subsequent reports of its use as a reagent for organic synthesis. This is partly due to a lack of facile, lab-scale methods for its generation. Herein we report a novel protocol for theex situgeneration of SOF2and subsequent demonstration of its ability to access both aliphatic and aromatic acyl fluorides in 55-98% isolated yields under mild conditions and short reaction times. We further demonstrate its aptitude in amino acid couplings, with a one-pot, column-free strategy that affords the corresponding dipeptides in 65-97% isolated yields with minimal to no epimerization. The broad scope allows for a wide range of protecting groups and both natural and unnatural amino acids. Finally, we demonstrated that this new method can be used in sequential liquid phase peptide synthesis (LPPS) to afford tri-, tetra-, penta-, and decapeptides in 14-88% yields without the need for column chromatography. We also demonstrated that this new method is amenable to solid phase peptide synthesis (SPPS), affording di- and pentapeptides in 80-98% yields.

CsF-Catalyzed Fluoroacylation of Tetrafluoroethylene Using Acyl Fluorides for the Synthesis of Pentafluoroethyl Ketones

Ishida, Naoyoshi,Iwamoto, Hiroaki,Sunagawa, Denise Eimi,Ohashi, Masato,Ogoshi, Sensuke

supporting information, p. 3137 - 3143 (2020/11/13)

A catalytic method for the synthesis of pentafluoroethyl ketones has been developed. The cesium fluoride catalyst can be used to convert acyl fluorides into the pentafluoroethyl ketones under tetrafluoroethylene pressure without generating stoichiometric

Metal-free approach for hindered amide-bond formation with hypervalent iodine(iii) reagents: application to hindered peptide synthesis

Lee, Hyo-Jun,Huang, Xiao,Sakaki, Shigeyoshi,Maruoka, Keiji

, p. 848 - 855 (2021/02/09)

A new bio-inspired approach is reported for amide and peptide synthesis using α-amino esters that possess a potential activating group (PAG) at the ester residue. To activate the ester functionality under mild metal-free conditions, we exploited the facile dearomatization of phenols with hypervalent iodine(iii) reagents. Using a pyridine-hydrogen fluoride complex, highly reactive acyl fluoride intermediates can be successfully generated, thereby allowing for the smooth formation of sterically hindered amides and peptides from bulky amines and α-amino esters, respectively.

Rh-Catalyzed General Method for Directed C-H Functionalization via Decarbonylation of in-Situ-Generated Acid Fluorides from Carboxylic Acids

He, Bangyue,Liu, Xiaojie,Li, Hongyi,Zhang, Xiaofeng,Ren, Yuxi,Su, Weiping

supporting information, p. 4191 - 4196 (2021/05/26)

A Rh-catalyzed decarbonylative C-H coupling of in-situ-generated acid fluorides with amide substrates bearing ortho-Csp2-H bonds has been developed. This method enables alkyl, aryl, and alkenyl carboxylic acids to undergo decarbonylative coupling with C-H bonds of (hetero)aromatic or alkenyl amides in generally good yields via the in situ conversion of carboxylic acids into acid fluorides and also allows for the functionalization of a series of structurally complex carboxyl-containing natural products and pharmaceuticals as well as pharmaceutical amide derivatives.

Acyl fluorides as direct precursors to fluoride ketyl radicals: Reductive deuteration using SmI2and D2O

Li, Hengzhao,Peng, Mengqi,Lai, Zemin,Ning, Lei,Chen, Xingyue,Zhang, Xiaoxu,Wang, Pengjie,Szostak, Roman,Szostak, Michal,An, Jie

supporting information, p. 5195 - 5198 (2021/05/31)

A highly chemoselective reductive deuteration of acyl fluorides to provide α,α-dideuterio alcohols with exquisite levels of deuterium incorporation was developed using SmI2 and D2O as the deuterium source. This method introduces acyl fluorides as attracti

Radical-Mediated Activation of Esters with a Copper/Selectfluor System: Synthesis of Bulky Amides and Peptides

Matsumoto, Akira,Wang, Zhe,Maruoka, Keiji

, p. 5401 - 5411 (2021/04/12)

Herein, we describe a new approach for the activation of esters via a radical-mediated process enabled by a copper/Selectfluor system. A variety of para-methoxybenzyl esters derived from bulky carboxylic acids and amino acids can be easily converted into the corresponding acyl fluorides, directly used in the one-pot synthesis of amides and peptides. As a proof of concept, this method was applied to the iterative formation of sterically hindered amide bonds.

Gram-Scale Preparation of Acyl Fluorides and Their Reactions with Hindered Nucleophiles

Barbasiewicz, Micha?,Tryniszewski, Micha?

, (2021/11/30)

A series of acyl fluorides was synthesized at 100 mmol scale using phase-transfer-catalyzed halogen exchange between acyl chlorides and aqueous bifluoride solution. The convenient procedure consists of vigorous stirring of the biphasic mixture at room temperature, followed by extraction and distillation. Isolated acyl fluorides (usually 7-20 g) display excellent purity and can be transformed into sterically hindered amides and esters when treated with lithium amide bases and alkoxides under mild conditions.

Direct amidation of acid fluorides using germanium amides

Hayatifar, Ardalan,Elifritz, Emily A.,Bloom, Molly B.,Pixley, Kaitlyn M.,Fennell, Christopher J.,Weinert, Charles S.

supporting information, p. 4490 - 4493 (2021/04/12)

Amide functional groups are an essential linkage that are found in peptides, proteins, and pharmaceuticals and new methods are constantly being sought for their formation. Here, a new method for their preparation is presented where germanium amides Ph3GeNR2convert acid fluorides directly to amides. These germanium amides serve to abstract the fluorine atom of the acid fluoride and transfer their amide group -NR2to the carbonyl carbon, and so function as amidation reagents.

Efficient cleavage of tertiary amide bonds: Via radical-polar crossover using a copper(ii) bromide/Selectfluor hybrid system

Maruoka, Keiji,Matsumoto, Akira,Wang, Zhe

, p. 12323 - 12328 (2020/12/08)

A novel approach for the efficient cleavage of the amide bonds in tertiary amides is reported. Based on the selective radical abstraction of a benzylic hydrogen atom by a CuBr2/Selectfluor hybrid system followed by a selective cleavage of an N-C bond, an acyl fluoride intermediate is formed. This intermediate may then be derivatized in a one-pot fashion. The reaction proceeds under mild conditions and exhibits a broad substrate scope with respect to the tertiary amide moiety as well as to nitrogen, oxygen, and carbon nucleophiles for the subsequent derivatization. Mechanistic studies suggest that the present reaction proceeds via a radical-polar crossover process that involves benzylic carbon radicals generated by the selective radical abstraction of a benzylic hydrogen atom by the CuBr2/Selectfluor hybrid system. Furthermore, a synthetic application of this method for the selective cleavage of peptides is described. This journal is

Benzoyl Fluorides as Fluorination Reagents: Reconstruction of Acyl Fluorides via Reversible Acyl C-F Bond Cleavage/Formation in Palladium Catalysis

Ogiwara, Yohei,Hosaka, Shintaro,Sakai, Norio

, p. 856 - 861 (2020/03/05)

This report describes the formation of value-added acyl fluorides by means of palladium-catalyzed acyl-exchange reactions between acyl fluorides and acid anhydrides. This method allows using a simple and commercially available acyl fluoride, benzoyl fluoride, as the fluoride source for the easy and efficient preparation of a variety of more complex acyl fluorides. The results of this study suggest that this reaction proceeds via a reversible acyl C-F bond cleavage/formation at the palladium center.

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