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Benzoic acid, 4-chloro-, 1,1-dimethylethyl ester, also known as 4-chlorobenzoic acid 1,1-dimethylethyl ester or commonly referred to as p-chlorophenyl t-butyl carbonate, is an organic compound with the chemical formula C11H13ClO3. It is a colorless to pale yellow liquid with a molecular weight of 224.67 g/mol. This ester is derived from benzoic acid, where a 4-chloro substituent is present on the benzene ring, and the carboxylic acid group is esterified with 1,1-dimethylethyl (t-butyl) group. It is primarily used as a chemical intermediate in the synthesis of various pharmaceuticals, agrochemicals, and other specialty chemicals. The compound is known for its reactivity and stability, making it a valuable building block in organic synthesis.

712-95-8

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712-95-8 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 712-95-8 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 7,1 and 2 respectively; the second part has 2 digits, 9 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 712-95:
(5*7)+(4*1)+(3*2)+(2*9)+(1*5)=68
68 % 10 = 8
So 712-95-8 is a valid CAS Registry Number.

712-95-8SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name tert-butyl 4-chlorobenzoate

1.2 Other means of identification

Product number -
Other names 4-tBuO2CC6H4Cl

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:712-95-8 SDS

712-95-8Relevant academic research and scientific papers

Silver/manganese dioxide nanorod catalyzed hydrogen-borrowing reactions and tert-butyl ester synthesis

Luo, Huanhuan,Wang, Dawei,Xu, Zhaojun,Yang, Bobin,Yang, Yike

, p. 708 - 715 (2021/03/03)

Silver/manganese dioxide (Ag@MnO2) nanorods are synthesized and characterized by scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray spectroscopy, X-ray powder diffraction, and X-ray photoelectron spectroscopy. It was discovered that Ag@MnO2 nanorods can realize hydrogen-borrowing reactions in high yields and are also effective for the synthesis of tert-butyl esters from aryl cyanides and tert-butyl hydroperoxide in a short period of time. Mechanistic experiments revealed that this catalytic system acts as a Lewis acid in hydrogen-borrowing reactions, while the synthesis of tert-butyl esters occurs through a radical pathway. This is the first report on the excellent catalytic activity of Ag@MnO2 nanorods as a catalyst.

A Zirconium Indazole Carboxylate Coordination Polymer as an Efficient Catalyst for Dehydrogenation-Cyclization and Oxidative Coupling Reactions

Sang, Xinxin,Hu, Xinyu,Tao, Rong,Zhang, Yilin,Zhu, Haiyan,Wang, Dawei

, p. 123 - 129 (2020/02/21)

Rational ligand design is crucial for achieving widespread applications of coordination polymers. The preparation, structural characterisation, and catalytic applications of zirconium (IV) coordination polymer (Zr-IDA), which was derived from 1-(carboxymethyl)-1H-indazole-5-carboxylic acid are reported. The Zr-IDA catalyst contains porous and highly crystalline particles with a quasi-spherical morphology around 100 nm in size, and Zr was coordinated with both O and N as shown by FT-IR and XPS measurements. Importantly, the Zr-IDA catalyst shows great activity, selectivity and stability in the oxidative coupling of benzyl cyanides with tert-butyl hydroperoxide to afford tert-butyl peresters, and the dehydrogenation cyclization of o-phenylenediamines with aromatic alcohols to afford 1,2-disubstituted benzimidazole derivatives. Mechanistic investigations were carried out to study these reactions and the developed catalytic system in more detail.

A Cyanide-Free Synthesis of Acylcyanides through Ru-Catalyzed C(sp3)-H-Oxidation of Benzylic Nitriles

Eisele, Pascal,Bauder, Michael,Hsu, Shih-Fan,Plietker, Bernd

, p. 689 - 691 (2019/05/07)

A practical method for generation of acylcyanides devoid of any external cyanide sources is presented that relies on a mild Ru-catalyzed selective C?H-oxidation of benzylic nitriles. The starting materials are smoothly generated through condensation of the corresponding carboxylic acid amides using silanes. The obtained acylcyanides can be employed in a plethora of transformation as exemplified to some larger extend in the sequence of C?H-oxidation-Tischenko-rearrangement for the generation of structurally diverse benzoyloxycyanohydrines.

Chemoselective and Metal-Free Synthesis of Aryl Esters from the Corresponding Benzylic Alcohols in Aqueous Medium Using TBHP/TBAI as an Efficient Catalytic System

Nandy, Sneha,Ghatak, Avishek,Das, Asit Kumar,Bhar, Sanjay

, p. 2208 - 2212 (2018/10/02)

A novel and transition-metal-free strategy has been developed for the synthesis of aryl esters starting from corresponding benzylic primary alcohols as the exclusive substrates using tert -butyl hydroperoxide (TBHP) as a terminal oxidant in the presence of catalytic amount of tetrabutylammonium iodide (TBAI) and imidazole, where the aliphatic alcohols remained unaffected. These reactions are highly chemoselective and associated with high yield and wide applicability accommodating a wide range of substituents. Excellent chemoselectivity has also been demonstrated through intramolecular competition experiments. This protocol can be considered as an important analogue of Tishchenko reaction using benzylic alcohols as the substrates instead of benzaldehydes.

A fast and practical synthesis of tert-butyl esters from 2-tert-butoxypyridine using boron trifluoride·diethyl etherate under mild conditions

La, Minh Thanh,Kim, Hee-Kwon

, p. 3748 - 3754 (2018/05/28)

A practical direct preparation of tert-butyl esters from 2-tert-butoxypyridine has been developed. This system features the use of boron trifluoride·diethyl etherate in toluene solvent to rapidly achieve the reaction at room temperature. Using this reaction protocol, a variety of tert-butyl esters were synthesized from several different carboxylic acids at high yields. This practical procedure provides a promising and effective approach to the protection of carboxylic acids with a tert-butyl group.

Metal-free radical aromatic carbonylations mediated by weak bases

Koziakov, Denis,Jacobi Von Wangelin, Axel

supporting information, p. 6715 - 6719 (2017/08/22)

We report a new method of metal-free alkoxycarbonylation. This reaction involves the generation of aryl radicals from arenediazonium salts by a very weak base (HCO2Na) under mild conditions. Subsequent radical trapping with carbon monoxide and alcohols gives alkyl benzoates. The conditions (metal-free, 1 equiv. base, MeCN, r.t., 3 h) tolerate various functional groups (I, Br, Cl, CF3, SF5, NO2, ester). Mechanistic studies indicate the operation of a radical aromatic substitution mechanism.

An efficient method for the preparation of: Tert -butyl esters from benzyl cyanide and tert -butyl hydroperoxide under the metal free condition

Chen, Xiuling,Li, Yan,Wu, Minghu,Guo, Haibing,Jiang, Longqiang,Wang, Jian,Sun, Shaofa

, p. 102023 - 102027 (2016/11/09)

A novel protocol to synthesize tert-butyl esters from benzyl cyanides and tert-butyl hydroperoxide has been successfully achieved. In the presence of tert-butyl hydroperoxide, Csp3-H bond oxidation, C-CN bond cleavage and C-O bond formation proceeded smoothly in one pot under the metal-free condition.

A direct and sustainable synthesis of tertiary butyl esters enabled by flow microreactors

Degennaro, Leonardo,Maggiulli, Daniela,Carlucci, Claudia,Fanelli, Flavio,Romanazzi, Giuseppe,Luisi, Renzo

supporting information, p. 9554 - 9557 (2016/08/01)

Tertiary butyl esters find large applications in synthetic organic chemistry. A straightforward method for the direct introduction of the tert-butoxycarbonyl group into a variety of organic compounds has been developed using flow microreactor systems. The resultant flow process was more efficient, versatile and sustainable compared to the batch.

Metal-free carbonylations by photoredox catalysis

Majek, Michal,Von Wangelin, Axel Jacobi

supporting information, p. 2270 - 2274 (2015/02/19)

The synthesis of benzoates from aryl electrophiles and carbon monoxide is a prime example of a transition-metalcatalyzed carbonylation reaction which is widely applied in research and industrial processes. Such reactions proceed in the presence of Pd or Ni catalysts, suitable ligands, and stoichiometric bases. We have developed an alternative procedure that is free of any metal, ligand, and base. The method involves a redox reaction driven by visible light and catalyzed by eosin Y which affords alkyl benzoates from arene diazonium salts, carbon monoxide, and alcohols under mild conditions. Tertiary esters can also be prepared in high yields. DFT calculations and radical trapping experiments support a catalytic photoredox pathway without the requirement for sacrificial redox partners.

Copper-mediated oxidative homocoupling and rearrangement of N-alkoxyamides: An efficient method for the preparation of aromatic esters

Duan, Xiyan,Yang, Kun,Tian, Shuang,Ma, Junying,Li, Yaning,Zou, Jiao,Zhang, Dongliang,Cui, Huanqing

, p. 4634 - 4637 (2015/07/08)

N-Alkoxyamides are successfully converted into their corresponding esters in a moderate to satisfactory yields via copper-catalyzed oxidative homocoupling and Heron rearrangement. The process tolerates a wide variety of functional groups and allows the synthesis of sterically hindered ester products not readily accessible by traditional acylation chemistry. A radical-mediated pathway has been tentatively proposed for the oxidative process.

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