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(1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL, also known as (R)-2,5-difluorophenylethanol, is a chiral chemical compound with the molecular formula C8H7F2OH. It possesses a unique structure with a non-superimposable mirror image, which is characteristic of chiral molecules. (1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL is primarily utilized as an intermediate in the synthesis of pharmaceuticals and agrochemicals, playing a crucial role in the development of various chemical products. Its potential biological activity and distinctive chemical properties make it a valuable asset in organic synthesis and medicinal chemistry, attracting the attention of researchers across different scientific disciplines.

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  • 126534-37-0 Structure
  • Basic information

    1. Product Name: (1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL
    2. Synonyms: (1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL
    3. CAS NO:126534-37-0
    4. Molecular Formula: C8H8F2O
    5. Molecular Weight: 158.1453264
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 126534-37-0.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 190.9±25.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.226±0.06 g/cm3(Predicted)
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. PKA: 13.68±0.20(Predicted)
    10. CAS DataBase Reference: (1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL(CAS DataBase Reference)
    11. NIST Chemistry Reference: (1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL(126534-37-0)
    12. EPA Substance Registry System: (1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL(126534-37-0)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 126534-37-0(Hazardous Substances Data)

126534-37-0 Usage

Uses

Used in Pharmaceutical Industry:
(1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL is used as an intermediate in the synthesis of pharmaceuticals for its potential biological activity and unique chemical properties. It aids in the development of new drugs and contributes to the advancement of medicinal chemistry.
Used in Agrochemical Industry:
In the agrochemical industry, (1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL serves as an intermediate in the synthesis of agrochemicals, helping to create effective solutions for agricultural applications and contributing to the overall productivity and sustainability of the industry.
Used in Research and Development:
(1R)-1-(2,5-DIFLUOROPHENYL)ETHANOL is used as a research compound for the production of various chemical products. Its unique properties and potential biological activity make it an essential tool for scientists and researchers working in different fields, driving innovation and discovery in the realm of chemical synthesis and related applications.

Check Digit Verification of cas no

The CAS Registry Mumber 126534-37-0 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,2,6,5,3 and 4 respectively; the second part has 2 digits, 3 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 126534-37:
(8*1)+(7*2)+(6*6)+(5*5)+(4*3)+(3*4)+(2*3)+(1*7)=120
120 % 10 = 0
So 126534-37-0 is a valid CAS Registry Number.

126534-37-0Relevant articles and documents

Mechanochemical, Water-Assisted Asymmetric Transfer Hydrogenation of Ketones Using Ruthenium Catalyst

Kolcsár, Vanessza Judit,Sz?ll?si, Gy?rgy

, (2022/01/04)

Asymmetric catalytic reactions are among the most convenient and environmentally benign methods to obtain optically pure compounds. The aim of this study was to develop a green system for the asymmetric transfer hydrogenation of ketones, applying chiral Ru catalyst in aqueous media and mechanochemical energy transmission. Using a ball mill we have optimized the milling parameters in the transfer hydrogenation of acetophenone followed by reduction of various substituted derivatives. The scope of the method was extended to carbo- and heterocyclic ketones. The scale-up of the developed system was successful, the optically enriched alcohols could be obtained in high yields. The developed mechanochemical system provides TOFs up to 168 h?1. Our present study is the first in which mechanochemically activated enantioselective transfer hydrogenations were carried out, thus, may be a useful guide for the practical synthesis of optically pure chiral secondary alcohols.

Single-Point Mutant Inverts the Stereoselectivity of a Carbonyl Reductase toward β-Ketoesters with Enhanced Activity

Li, Aipeng,Wang, Ting,Tian, Qing,Yang, Xiaohong,Yin, Dongming,Qin, Yong,Zhang, Lianbing

, p. 6283 - 6294 (2021/03/16)

Enzyme stereoselectivity control is still a major challenge. To gain insight into the molecular basis of enzyme stereo-recognition and expand the source of antiPrelog carbonyl reductase toward β-ketoesters, rational enzyme design aiming at stereoselectivity inversion was performed. The designed variant Q139G switched the enzyme stereoselectivity toward β-ketoesters from Prelog to antiPrelog, providing corresponding alcohols in high enantiomeric purity (89.1–99.1 % ee). More importantly, the well-known trade-off between stereoselectivity and activity was not found. Q139G exhibited higher catalytic activity than the wildtype enzyme, the enhancement of the catalytic efficiency (kcat/Km) varied from 1.1- to 27.1-fold. Interestingly, the mutant Q139G did not lead to reversed stereoselectivity toward aromatic ketones. Analysis of enzyme–substrate complexes showed that the structural flexibility of β-ketoesters and a newly formed cave together facilitated the formation of the antiPrelog-preferred conformation. In contrast, the relatively large and rigid structure of the aromatic ketones prevents them from forming the antiPrelog-preferred conformation.

Asymmetric Hydrogenation of Ketones and Enones with Chiral Lewis Base Derived Frustrated Lewis Pairs

Du, Haifeng,Feng, Xiangqing,Gao, Bochao,Meng, Wei

supporting information, p. 4498 - 4504 (2020/02/05)

The concept of frustrated Lewis pairs (FLPs) has been widely applied in various research areas, and metal-free hydrogenation undoubtedly belongs to the most significant and successful ones. In the past decade, great efforts have been devoted to the synthesis of chiral boron Lewis acids. In a sharp contrast, chiral Lewis base derived FLPs have rarely been disclosed for the asymmetric hydrogenation. In this work, a novel type of chiral FLP was developed by simple combination of chiral oxazoline Lewis bases with achiral boron Lewis acids, thus providing a promising new direction for the development of chiral FLPs in the future. These chiral FLPs proved to be highly effective for the asymmetric hydrogenation of ketones, enones, and chromones, giving the corresponding products in high yields with up to 95 % ee. Mechanistic studies suggest that the hydrogen transfer to simple ketones likely proceeds in a concerted manner.

Fine-tuning of the substrate binding mode to enhance the catalytic efficiency of an: Ortho -haloacetophenone-specific carbonyl reductase

Li, Aipeng,Li, Xue,Pang, Wei,Tian, Qing,Wang, Ting,Zhang, Lianbing

, p. 2462 - 2472 (2020/05/13)

Carbonyl reductase BaSDR1 has been identified as a potential ortho-haloacetophenone-specific biocatalyst for the synthesis of chiral 1-(2-halophenyl)ethanols due to its excellent stereoselectivity. However, the catalytic efficiency of BaSDR1 is far below the required level for practical applications. Thus, fine-tuning of the substrate binding mode, which aimed at maximum preservation of the positive factors for substrate specificity and stereoselectivity, was proposed as a tentative strategy for enhancing its catalytic efficiency. The designed mutants Q139S, D253Y and Q139S/D253Y showed significantly enhanced catalytic efficiency. Remarkably, the variants Q139S and Q139S/D253Y exhibited a more than 9-fold improvement in catalytic efficiency (kcat/Km) toward substrates 6a and 11a, respectively. More importantly, none of the variants caused activity-stereoselectivity trade-off and all variants exhibited excellent stereoselectivity (99% ee). Analysis of variant-substrate complexes showed that the mutations indeed enable the fine-tuning of the substrate binding mode. New strengthening factors for consolidating the productive conformation were introduced while the original positive factors were preserved. Furthermore, at a substrate concentration of 100 mM, recombinant E. coli whole cells expressing the BaSDR1 mutants were successfully applied to the synthesis of several key intermediates of chiral pharmaceuticals, including (S)-1-(2-chlorophenyl)ethanol, (S)-1-(2,4-difluorophenyl)ethanol and (S)-1-(2,6-difluorophenyl)ethanol, with 99% enantiomeric excess, and the conversion reached over 95% in a certain period of time. These results demonstrated the effectiveness of the strategy involving the fine-tuning of the substrate binding mode and the applicability of the designed mutants in efficient reduction of ortho-haloacetophenones.

Highly Enantioselective Transfer Hydrogenation of Prochiral Ketones Using Ru(II)-Chitosan Catalyst in Aqueous Media

Sz?ll?si, Gy?rgy,Kolcsár, Vanessza Judit

, p. 820 - 830 (2018/12/13)

Unprecedentedly high enantioselectivities are obtained in the transfer hydrogenation of prochiral ketones catalyzed by a Ru complex formed in situ with chitosan chiral ligand. This biocompatible, biodegradable chiral polymer obtained from the natural chitin afforded good, up to 86 % enantioselectivities, in the aqueous-phase transfer hydrogenation of acetophenone derivatives using HCOONa as hydrogen donor. Cyclic ketones were transformed in even higher, over 90 %, enantioselectivities, whereas further increase, up to 97 %, was obtained in the transfer hydrogenations of heterocyclic ketones. The chiral catalyst precursor prepared ex situ was examined by scanning electron microscopy, FT-mid- and -far-IR spectroscopy. The structure of the in situ formed catalyst was investigated by 1H NMR spectroscopy and using various chitosan derivatives. It was shown that a Ru pre-catalyst is formed by coordination of the biopolymer to the metal by amino groups. This precursor is transformed in water insoluble Ru-hydride complex following hydrogen donor addition. The practical value of the developed method was verified by preparing over twenty chiral alcohols in good yields and optical purities. The catalyst was applied for obtaining optically pure chiral alcohols at gram scale following a single crystallization.

Substituted pyridine compound and its method and use thereof

-

Paragraph 0760; 0761; 0951; 0952, (2018/06/21)

The invention relates to a novel substitutive pyridine compound, and a pharmaceutically acceptable salt and a pharmaceutical preparation of the substitutive pyridine compound for regulating the activity of protein kinases and regulating signal responses between cells or in the cells. Meanwhile, the invention further relates to a pharmaceutical composition containing the compound provided by the invention, and a method for treating high proliferative diseases of mammals, especially human with the pharmaceutical composition.

N,O- vs N,C-Chelation in Half-Sandwich Iridium Complexes: A Dramatic Effect on Enantioselectivity in Asymmetric Transfer Hydrogenation of Ketones

Zhou, Gang,Aboo, Ahmed H.,Robertson, Craig M.,Liu, Ruixia,Li, Zhenhua,Luzyanin, Konstantin,Berry, Neil G.,Chen, Weiping,Xiao, Jianliang

, p. 8020 - 8026 (2018/09/06)

Cyclometalation of [Cp?IrCl2]2 with methyl (S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate in the presence of NaOAc selectively led to a N,C- or N,O-chelated Cp?Ir(III) complex, depending on whether or not water was present in the reaction. While derived from the same precursor, these two complexes behaved in a dramatically different manner in asymmetric transfer hydrogenation (ATH) of ketones by formic acid, with the N,O-chelated complex being much more selective and active. The sense of asymmetric induction is also different, with the N,O-complex affording S while the N,C-analogue R alcohols. Further study revealed that the nature of the base additive considerably impacts the enantioselectivity and the effective HCOOH/amine ratios. These observations show the importance of ligand coordination mode and using the right base for ATH reactions.

SALT OF HALOGEN-SUBSTITUTED HETEROCYCLIC COMPOUND

-

Paragraph 0202; 0203, (2017/07/06)

The invention provides a novel α-halogen-substituted thiophene compound salt that has a potent LPA receptor antagonistic action and is useful as a medicament. The salt is represented by the general formula (I): (wherein R is a hydrogen atom or a methoxy g

Substituted ring compound and its method and use thereof

-

Paragraph 1058; 1059, (2017/08/25)

The invention provides a substituted cyclic compound as well as a use method and application thereof. The compound is a compound as shown in a formula (I) or stereoisomers, stereomers, tautomers, nitric oxides, solvates, metabolites and pharmaceutically acceptable salts or prodrugs of the compound as shown in the formula (I). The invention further provides a medicament composition containing the compound. The compound and the medicament composition are capable of regulating the activity of protein kinase in a biological sample body and are used for protecting, treating or relieving proliferative diseases of patients. The formula (I) is as shown in the specification.

SUBSTITUTED CYCLIC COMPOUNDS AND METHODS OF USE

-

Paragraph 0348, (2014/06/24)

The present invention provides novel substituted alkynyl compounds, pharmaceutical acceptable salts and formulations thereof useful in modulating the protein tyrosine kinase activity, and in modulating cellular activities such as proliferation, differentiation, apoptosis, migration and invasion. The invention also provides pharmaceutically acceptable compositions comprising such compounds and methods of using the compositions in the treatment of hyperproliferative disorders in mammals, especially humans.

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