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2-methyl-3-oxo-3-phenyl-propanenitrile, also known as 2-methyl-3-phenyl-3-oxopropanenitrile, is an organic compound with the molecular formula C10H9NO. It is a derivative of nitriles, characterized by the presence of a nitrile group (C≡N). 2-methyl-3-oxo-3-phenyl-propanenitrile features a 3-oxo (carbonyl) group and a 3-phenyl group attached to a 2-methylpropane backbone. It is a colorless to pale yellow liquid with a pungent odor and is used as an intermediate in the synthesis of various pharmaceuticals and agrochemicals. Due to its reactivity and potential toxicity, it is important to handle this chemical with care and in accordance with safety guidelines.

7391-29-9

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7391-29-9 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 7391-29-9 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 7,3,9 and 1 respectively; the second part has 2 digits, 2 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 7391-29:
(6*7)+(5*3)+(4*9)+(3*1)+(2*2)+(1*9)=109
109 % 10 = 9
So 7391-29-9 is a valid CAS Registry Number.
InChI:InChI=1/C10H9NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,8H,1H3

7391-29-9SDS

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-methyl-3-oxo-3-phenylpropanenitrile

1.2 Other means of identification

Product number -
Other names 2-Benzoylpropionitrile

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:7391-29-9 SDS

7391-29-9Relevant academic research and scientific papers

Asymmetric Transfer Hydrogenation of α-Substituted-β-Keto Carbonitriles via Dynamic Kinetic Resolution

Wang, Fangyuan,Yang, Tilong,Wu, Ting,Zheng, Long-Sheng,Yin, Congcong,Shi, Yongjie,Ye, Xiang-Yu,Chen, Gen-Qiang,Zhang, Xumu

supporting information, p. 2477 - 2483 (2021/02/16)

A catalytic protocol for the enantio- and diastereoselective reduction of α-substituted-β-keto carbonitriles is described. The reaction involves a DKR-ATH process with the simultaneous construction of β-hydroxy carbonitrile scaffolds with two contiguous stereogenic centers. A wide range of α-substituted-β-keto carbonitriles were obtained in high yields (94%-98%) and excellent enantio- and diastereoselectivities (up to >99% ee, up to >99:1 dr). The origin of the diastereoselectivity was also rationalized by DFT calculations. Furthermore, this methodology offers rapid access to the pharmaceutical intermediates of Ipenoxazone and Tapentadol.

Enantioselective dearomative [3+2] annulation of 5-amino-isoxazoles with quinone monoimines

Liu, Hui,Yan, Yingkun,Zhang, Jiayan,Liu, Min,Cheng, Shaobing,Wang, Zhouyu,Zhang, Xiaomei

supporting information, p. 13591 - 13594 (2020/11/17)

The first enantioselective dearomative [3+2] annulation of 5-amino-isoxazoles with quinone monoimines was realized using a chiral phosphoric acid as catalyst. Various novel (bridged) isoxazoline fused dihydrobenzofurans bearing two continuous quaternary stereocenters were achieved in moderate to good yields (up to 94%) with moderate to good enantioselectivities (up to 98% ee). The absolute configurations of two products were assigned by X-ray crystal structural analyses and a plausible reaction mechanism was proposed. This journal is

SUBSTITUTED 6-(1H-PYRAZOL-1-YL)PYRIMIDIN-4-AMINE DERIVATIVES AND USES THEREOF

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Page/Page column 162, (2018/04/27)

The present invention covers substituted 6-(1H-pyrazol-1-yl)pyrimidin-4-amine compounds of general formula (I) as described and defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular for the treatment and/or prophylaxis of cardiovascular and renal diseases, as a sole agent or in combination with other active ingredients.

α-Oxo-Ketenimines from Isocyanides and α-Haloketones: Synthesis and Divergent Reactivity

Mamboury, Mathias,Wang, Qian,Zhu, Jieping

supporting information, p. 12744 - 12748 (2017/09/25)

The palladium-catalyzed reaction of α-haloketones with isocyanides afforded α-oxo-ketenimines through β-hydride elimination of the β-oxo-imidoyl palladium intermediates. Reaction of these relatively stable α-oxo-ketenimines with nucleophiles such as hydrazines, hydrazoic acid, amines, and Grignard reagent afforded pyrazoles, tetrazole, β-keto amidines, and enaminone, respectively, with high chemoselectivity. Whereas amines attack exclusively on the ketenimine functions, the formal [3+2] cycloaddition between N-monosubstituted hydrazines and α-oxo-ketenimines was initiated by nucleophilic addition to the carbonyl group.

Catalytic Activation of 1-Cyano-3,3-dimethyl-3-(1H)-1,2-benziodoxole with B(C6F5)3 Enabling the Electrophilic Cyanation of Silyl Enol Ethers

Nagata, Takaya,Matsubara, Hiroki,Kiyokawa, Kensuke,Minakata, Satoshi

supporting information, p. 4672 - 4675 (2017/09/12)

The Lewis acidic activation of a hypervalent iodine reagent containing a transferable cyano group, 1-cyano-3,3-dimethyl-3-(1H)-1,2-benziodoxole (CDBX), with B(C6F5)3, to achieve the catalytic electrophilic cyanation of silyl enol ethers is presented. Mechanistic studies indicate that CDBX is activated through coordination of its cyano group to B(C6F5)3, thus enabling the electrophilic cyanation reaction to occur.

An expeditious method to synthesize difluoroboron complexes of β-keto amides from β-keto nitriles and BF3·OEt2

Xu, Chuangchuang,Xu, Jiaxi

, p. 6375 - 6383 (2017/08/16)

A convenient and expeditious strategy to synthesize difluoroboron complexes of β-keto amides has been developed from β-keto nitriles and BF3·OEt2. BF3·OEt2 serves as both a BF2 source and a Lewis acid catalyst in the synthetic strategy. The formation mechanism of the difluoroboron complexes from β-keto nitriles and BF3·OEt2 was proposed. The difluoroboron complexes can be further converted into β-keto amides by treatment with sodium acetate. The strategy features advantages such as a wide substrate scope, non-metal catalysis, and easy operation. Some of the difluoroboron complexes display good fluorescence properties in the solid state and potential application in solid-state luminescent materials.

Electrophilic Cyanation of Boron Enolates: Efficient Access to Various β-Ketonitrile Derivatives

Kiyokawa, Kensuke,Nagata, Takaya,Minakata, Satoshi

supporting information, p. 10458 - 10462 (2016/08/24)

The highly efficient electrophilic cyanation of boron enolates using readily available cyanating reagents, N-cyano-N-phenyl-p-toluenesulfonamide (NCTS) and p-toluenesulfonyl cyanide (TsCN), is reported. Various β-ketonitriles were prepared by this new protocol, which has a remarkably broad substrate scope compared to existing methods. The present method also allowed efficient synthesis of β-ketonitriles containing a quaternary α-carbon center. In addition, a preliminary result with the use of a chiral boron enolate for the enantioselective cyanation reaction is described.

HETEROCYCLE SUBSTITUTED AMINO-PYRIDINE COMPOUNDS AND METHODS OF USE THEREOF

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Paragraph 0416; 0417, (2016/04/20)

The present disclosure relates to heterocycle substituted amino-pyridine compounds. The present disclosure also relates to pharmaceutical compositions containing these compounds and methods of treating cancer by administering these compounds and pharmaceutical compositions to subjects in need thereof. The present disclosure also relates to the use of such compounds for research or other non-therapeutic purposes.

SAR-based optimization of 2-(1H-pyrazol-1-yl)-thiazole derivatives as highly potent EP1 receptor antagonists

Atobe, Masakazu,Naganuma, Kenji,Kawanishi, Masashi,Morimoto, Akifumi,Kasahara, Ken-Ichi,Ohashi, Shigeki,Suzuki, Hiroko,Hayashi, Takahiko,Miyoshi, Shiro

, p. 6569 - 6576 (2014/01/06)

We describe a medicinal chemistry approach for generating a series of 2-(1H-pyrazol-1-yl)thiazoles as EP1 receptor antagonists. To improve the physicochemical properties of compound 1, we investigated its structure-activity relationships (SAR).

Synthesis of dihydrobenzofurans with quaternary carbon center under mild and neutral conditions

Takeda, Norihiko,Ueda, Masafumi,Kagehira, Syunsuke,Komei, Hiroyuki,Tohnai, Norimitsu,Miyata, Mikiji,Naito, Takeaki,Miyata, Okiko

supporting information, p. 4382 - 4385 (2013/09/24)

A new method has been developed for the construction of dihydrobenzofurans from O-aryloxime ethers bearing an α-cyano group using a sequential regioselective isomerization/[3,3]-sigmatropic rearrangement/cyclization reaction in MeOH without any catalysts under neutral conditions at ambient temperature. The current transformation provides environmentally benign and atom-economical access to a variety of dihydrobenzofurans containing a quaternary carbon from readily available cyclic and acyclic oxime ethers.

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