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1-Butanone, 4,4,4-trifluoro-3-hydroxy-1-phenyl-, (3S)- is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

116330-64-4

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116330-64-4 Usage

Chemical structure

1-Butanone, 4,4,4-trifluoro-3-hydroxy-1-phenyl-, (3S)-

Type of compound

Ketone

Usage

Intermediate in the synthesis of pharmaceuticals and agrochemicals

Chiral properties

Known for its chiral properties

Applications

Utilized in the production of chiral drugs and fine chemicals

Importance

Valuable component in the field of organic chemistry and drug development

Stereochemistry

(3S)configuration, indicating the spatial arrangement of the molecule

Functional groups

Contains a ketone (C=O), hydroxyl (-OH), and trifluoromethyl (-CF3) groups

Physical state

Likely a liquid at room temperature, based on its molecular weight and structure

Solubility

Soluble in organic solvents such as ethanol, methanol, and acetone

Stability

Stable under normal conditions, but may decompose upon exposure to heat or strong bases

Hazards

Potential irritant and harmful if inhaled, ingested, or absorbed through the skin

Storage

Should be stored in a cool, dry, and well-ventilated area, away from heat and strong bases

Regulatory status

May be subject to specific regulations depending on the intended use and location

Check Digit Verification of cas no

The CAS Registry Mumber 116330-64-4 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,1,6,3,3 and 0 respectively; the second part has 2 digits, 6 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 116330-64:
(8*1)+(7*1)+(6*6)+(5*3)+(4*3)+(3*0)+(2*6)+(1*4)=94
94 % 10 = 4
So 116330-64-4 is a valid CAS Registry Number.

116330-64-4SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name (3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-1-one

1.2 Other means of identification

Product number -
Other names -

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:116330-64-4 SDS

116330-64-4Relevant academic research and scientific papers

Chiral Bipyridine Ligand with Flexible Molecular Recognition Site: Development and Application to Copper-Catalyzed Asymmetric Borylation of α,β-Unsaturated Ketones

Tsutsumi, Ryosuke,Taguchi, Rika,Yamanaka, Masahiro

, (2021/10/20)

A novel chiral bipyridine ligand bearing a flexible side chain with a molecular recognition site enables precise stereocontrol through the cooperative action of metal center and hydrogen bonds. This new chiral ligand was applied to the copper-catalyzed as

Development of copper-catalyzed enantioselective decarboxylative aldolization for the preparation of perfluorinated 1,3,5-triols featuring supramolecular recognition properties

Sperandio, Céline,Rodriguez, Jean,Quintard, Adrien

, p. 1629 - 1635 (2020/02/25)

Fluorine is able to confer unique properties to organic molecules but the scarcity of natural organofluorine sources renders the development of new synthetic methods highly desirable. Using a chiral BOX/Cu combination, enantioselective decarboxylative aldolization of perfluorinated aldehydes has been developed. Most notably, the reaction occurring under mild conditions and with high enantiocontrol can create ketodiols in one single synthetic operation, which are precursors of crucial perfluorinated 1,3,5-triols. In addition, the reaction performed with chloral, validates the proposed transition state model based on steric interactions and provides the first enantioselective synthesis of hexachlorinated ketodiol of great synthetic utility. The ability of perfluorinated 1,3,5-triols to form a central hydrogen-bonding framework allows strong coordination of anions and the chirality obtained through the catalyst-controlled synthetic sequence demonstrates the selective chiral anion recognition ability of polyols.

Ru-Catalyzed Chemo- and Enantioselective Hydrogenation of β-Diketones Assisted by the Neighboring Heteroatoms

Li, Wanfang,Lu, Bin,Xie, Xiaomin,Zhang, Zhaoguo

, p. 5509 - 5513 (2019/08/01)

A highly chemo- and enantioselective hydrogenation of β-diketones was achieved by using [Ru(benzene)(S)-SunPhosCl]Cl for consistency in THF. The neighboring heteroatoms played important roles in guaranteeing the reactivity and controlling the chemoselectivity. These results suggested a potential approach for the clean and facile synthesis of functionalized chiral β-hydroxy ketones, which could otherwise be prepared through much less step-economic transformations.

C2-Symmetric Chiral Bisoxazolines as Hydrogen-Bond-Acceptor Catalysts in Enantioselective Aldol Reaction of β-Carbonyl Acids with Trifluoroacetaldehyde Hemiacetals

Yang, Zhen-Yan,Zeng, Jun-Liang,Ren, Nan,Meng, Wei,Nie, Jing,Ma, Jun-An

supporting information, p. 6364 - 6367 (2016/12/23)

A simple C2-symmetric chiral bisoxazoline is demonstrated to use hydrogen bonding to catalyze an important family of aldol reactions of trifluoroacetaldehyde hemiacetals with various β-carbonyl acids. This reaction is highly enantioselective, delivering chiral nonracemic trifluoromethylated alcohols with excellent optical purity and good isolated yields. This concept of relaying chiral information via a chiral hydrogen-bond acceptor should be applicable to a vast number of organocatalytic processes.

Asymmetric chemoenzymatic synthesis of 1,3-diols and 2,4-disubstituted aryloxetanes by using whole cell biocatalysts

Vitale, Paola,Perna, Filippo Maria,Agrimi, Gennaro,Scilimati, Antonio,Salomone, Antonio,Cardellicchio, Cosimo,Capriati, Vito

, p. 11438 - 11445 (2016/12/16)

Regio- and stereo-selective reduction of substituted 1,3-aryldiketones, investigated in the presence of different whole cell microorganisms, was found to afford β-hydroxyketones or 1,3-diols in very good yields (up to 95%) and enantiomeric excesses (up to 96%). The enantiomerically enriched aldols, obtained with the opposite stereo-preference by baker's yeast and Lactobacillus reuteri DSM 20016 bioreduction, could then be diastereoselectively transformed into optically active syn- or anti-1,3-diols by a careful choice of the chemical reducing agent (diastereomeric ratio up to 98 : 2). The latter, in turn, were stereospecifically cyclized into the corresponding oxetanes in 43-98% yields and in up to 94% ee, thereby giving a diverse selection of stereo-defined 2,4-disubstituted aryloxetanes.

Stereoarrayed CF3-Substituted 1,3-Diols by Dynamic Kinetic Resolution: Ruthenium(II)-Catalyzed Asymmetric Transfer Hydrogenation

Cotman, Andrej Emanuel,Cahard, Dominique,Mohar, Barbara

supporting information, p. 5294 - 5298 (2016/04/26)

CF3-substituted 1,3-diols were stereoselectively prepared in excellent enantiopurity and high yield from CF3-substituted diketones by using an ansa-ruthenium(II)-catalyzed asymmetric transfer hydrogenation in formic acid/triethylamine. The intermediate mono-reduced alcohol was also obtained in very high enantiopurity by applying milder reaction conditions. In particular, CF3C(O)-substituted benzofused cyclic ketones underwent either a single or a double dynamic kinetic resolution during their reduction. Doubling up: A double dynamic kinetic resolution is described for the ansa-ruthenium(II)-catalyzed asymmetric transfer hydrogenation of diketones in formic acid/triethylamine to yield the title compounds, displaying a stereotriad, in excellent stereopurity. The intermediate mono-reduced alcohols were isolated in very high enantiopurity by using milder reaction conditions.

Copper-catalyzed one-pot denitrogenative-dehydrogenative-decarboxylative coupling of β-ketoacids with trifluorodiazoethane: Facile access to trifluoromethylated aldol products

Xiong, Heng-Ying,Yang, Zhen-Yan,Chen, Zhen,Zeng, Jun-Liang,Nie, Jing,Ma, Jun-An

supporting information, p. 8325 - 8329 (2014/07/08)

A novel copper-catalyzed one-pot cross-coupling of β-ketoacids with in situ generated trifluorodiazoethane has been developed. This reaction provides a direct and efficient method, in which one C-C bond and one C-O bond were formed in a carbenoid center with concomitant denitrogenation-dehydrogenation- decarboxylation, to afford trifluoromethylated aldol products. In several preliminary experiments, good to high enantioselectivities were also obtained.

Discovery of 4-Aryl-7-hydroxyindoline-based P2Y1 antagonists as novel antiplatelet agents

Yang, Wu,Wang, Yufeng,Lai, Amy,Qiao, Jennifer X.,Wang, Tammy C.,Hua, Ji,Price, Laura A.,Shen, Hong,Chen, Xue-Qing,Wong, Pancras,Crain, Earl,Watson, Carol,Huang, Christine S.,Seiffert, Dietmar A.,Rehfuss, Robert,Wexler, Ruth R.,Lam, Patrick Y. S.

, p. 6150 - 6164 (2014/08/18)

Adenosine diphosphate (ADP)-mediated platelet aggregation is signaled through two distinct G protein-coupled receptors (GPCR) on the platelet surface: P2Y12 and P2Y1. Blocking P2Y12 receptor is a clinically well-validated strategy for antithrombotic therapy. P2Y1 antagonists have been shown to have the potential to provide equivalent antithrombotic efficacy as P2Y12 inhibitors with reduced bleeding in preclinical animal models. We have previously reported the discovery of a potent and orally bioavailable P2Y1 antagonist, 1. This paper describes further optimization of 1 by introducing 4-aryl groups at the hydroxylindoline in two series. In the neutral series, 10q was identified with excellent potency and desirable pharmacokinetic (PK) profile. It also demonstrated similar antithrombotic efficacy with less bleeding compared with the known P2Y 12 antagonist prasugrel in rabbit efficacy/bleeding models. In the basic series, 20c (BMS-884775) was discovered with an improved PK and liability profile over 1. These results support P2Y1 antagonism as a promising new antiplatelet target.

Organocatalytic asymmetric direct aldol reactions of trifluoroacetaldehyde ethyl hemiacetal with aromatic methyl ketones

Funabiki, Kazumasa,Itoh, Yuya,Kubota, Yasuhiro,Matsui, Masaki

experimental part, p. 3545 - 3550 (2011/06/22)

The organocatalytic asymmetric direct aldol reaction of trifluoroacetaldehyde ethyl hemiacetal with aromatic methyl ketones in the presence of a catalytic amount of (S)-5-(pyrrolidin-2-yl)-1H-tetrazole in dichloroethane at 40 °C proceeds smoothly to produ

Chiral bifunctional thiourea-catalyzed enantioselective aldol reaction of trifluoroacetaldehyde hemiacetal with aromatic ketones

Nie, Jing,Li, Xiao-Juan,Zheng, Dong-Hua,Zhang, Fa-Guang,Cui, Shumin,Ma, Jun-An

experimental part, p. 468 - 473 (2011/08/07)

In the presence of saccharide-derived bifunctional amine-thiourea catalysts, the direct aldol condensation of trifluoroacetaldehyde methyl hemiacetal with aromatic ketones proceeds to produce (R)-β-hydroxy β-trifluoroalkyl ketones in low to moderate yield

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