96789-80-9 (α-甲基-3-(三氟甲基)苯甲基醇,(S)-1-3-(Trifluoromethyl)phenylethanol)

快速询单

结构式：

α-甲基-3-(三氟甲基)苯甲基醇MOL文件

CAS号：

96789-80-9

中文名称：

α-甲基-3-(三氟甲基)苯甲基醇

英文名称：

(S)-1-3-(Trifluoromethyl)phenylethanol

分子式：

C₉H₉F₃O

分子量：

190.162373304367

α-甲基-3-(三氟甲基)苯甲基醇(96789-80-9)名称与标识符

名称

中文别名：

α-甲基-3-(三氟甲基)苯甲基醇;(S)-1-(3-三氟甲基苯基)乙醇;(S)-1-[3-(三氟甲基)苯基]乙醇;

英文别名：

(S)-1-(3-(Trifluoromethyl)phenyl)ethanol;(αS)-α-Methyl-3-(trifluoromethyl)-benzenemethanol;(S)-1-[3-(TRIFLUOROMETHYL)PHENYL]ETHANOL;Benzenemethanol, a-methyl-3-(trifluoromethyl)-, (aS)-;(S)-(-)-1-(m-Trifluoromethylphenyl)ethanol;(αS)-α-Methyl-3-(trifluoromethyl)benzenemethanol (ACI);Benzenemethanol, α-methyl-3-(trifluoromethyl)-, (S)- (ZCI);(1S)-1-[3-(Trifluoromethyl)phenyl]ethan-1-ol;(1S)-1-[3-(Trifluoromethyl)phenyl]ethanol;(S)-1-(3-Trifluoromethylphenyl)ethanol;

标识符

MDL：

MFCD03093004

InChIKey：

YNVXCOKNHXMBQC-LURJTMIESA-N

Inchi：

1S/C9H9F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6,13H,1H3/t6-/m0/s1

SMILES：

C(C1C=CC=C([C@@H](O)C)C=1)(F)(F)F

α-甲基-3-(三氟甲基)苯甲基醇(96789-80-9)物化性质

实验特性

沸点 : 207 ºC
闪点 : 96 ºC
密度 : 1.234

计算特性

氢键供体数量 : 1
氢键受体数量 : 1
可旋转化学键数量 : 2
重原子数量 : 13

α-甲基-3-(三氟甲基)苯甲基醇(96789-80-9)安全信息

危险品标志： Xi
危害声明：Irritant

α-甲基-3-(三氟甲基)苯甲基醇(96789-80-9)推荐厂家更多厂家(17)

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上海创赛科技有限公司	15021221957 021-59553580	凌度	2852351983	询单
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北京百灵威科技有限公司	18210857532	翟先生	3650742139	询单
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上海腾准生物科技有限公司	19821570922 021-34053661	张经理	3003871136	询单
金锦乐（湖南）化学有限公司		金锦乐	1226360695	询单
铼博（上海）生化科技有限公司	13311756052 021-60536361 13311756052 13311756131	张经理	2851717387	询单
南兴化工（江苏）有限公司	18651116180 0512-66387035	闵慧萍	3771156959	询单

α-甲基-3-(三氟甲基)苯甲基醇(96789-80-9)合成路线

合成路线：1 步

349-76-8

_100%

96789-80-9

反应条件：

1.1 Reagents: Potassium tert-butoxide Catalysts: (OC-6-13)-Bis[(11bR)-4-(2-bromophenyl)dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosph… Solvents: Isopropanol , Dichloromethane ; 8 h, 80 bar, 0 °C

参考文献：

Ru(II) complexes of cyclohexanediamine and monodentate phosphorus ligands for asymmetric ketone hydrogenation

Xu, Yingjian; Docherty, Gordon F.; Woodward, Gary; Wills, Martin, Tetrahedron: Asymmetry, 2006, 17(20), 2925-2929

合成路线：1 步

349-76-8

_100%

96789-80-9

反应条件：

1.1 Reagents: Oxygen Catalysts: Copper fluoride (CuF2) , (-)-BINAP Solvents: Toluene
1.2 Reagents: Phenylsilane
1.3 Reagents: Hydrochloric acid Solvents: Water

参考文献：

New efficient copper fluoride-based catalyst for enantioselective hydrosilylation of ketones in aerobic conditions

Courmarcel, James; Mostefai, Naouel; Sirol, Sabine; Choppin, Sabine; Riant, Olivier, Israel Journal of Chemistry, 2002, 41(4), 231-240

合成路线：1 步

349-76-8

_100%

96789-80-9

反应条件：

1.1 Reagents: Phenylsilane Catalysts: Copper fluoride (CuF2) , (-)-BINAP Solvents: Toluene
1.2 Reagents: Hydrochloric acid Solvents: Water

参考文献：

Efficient Enantioselective Hydrosilylation of Ketones Catalyzed by Air Stable Copper Fluoride-Phosphine Complexes

Sirol, Sabine; Courmarcel, James; Mostefai, Naoueel; Riant, Olivier, Organic Letters, 2001, 3(25), 4111-4113

合成路线：1 步

349-76-8

_100%

96789-80-9

反应条件：

1.1 Reagents: Potassium tert-butoxide , Hydrogen Catalysts: (OC-6-14)-[1,1′-(1R)-[1,1′-Binaphthalene]-2,2′-diylbis[1,1-bis(3,5-dimethylpheny… Solvents: Isopropanol

参考文献：

Asymmetric Hydrogenation of Alkenyl, Cyclopropyl, and Aryl Ketones. RuCl2(xylbinap)(1,2-diamine) as a Precatalyst Exhibiting a Wide Scope

Ohkuma, Takeshi; Koizumi, Masatoshi; Doucet, Henri; Pham, Trang; Kozawa, Masami; et al, Journal of the American Chemical Society, 1998, 120(51), 13529-13530

合成路线：1 步

349-76-8

_99%

96789-80-9

反应条件：

1.1 Catalysts: Di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]diiridium , (8α,9R)-N-[[2-[(2-Methoxyphenyl)(3-methoxyphenyl)phosphino]phenyl]methyl]cinchon… Solvents: Isopropanol ; 30 min, rt
1.2 Reagents: Cesium carbonate ; 3 h, 82 °C

参考文献：

Iridium-catalyzed asymmetric transfer hydrogenation of aromatic ketones with a cinchona alkaloid derived NNP ligand

Li, Linlin; Ma, Nana; Chen, Qian; Sun, Hao; Tian, Jie; et al, Organic & Biomolecular Chemistry, 2022, 20(40), 7936-7941

合成路线：1 步

349-76-8

_99%

96789-80-9

反应条件：

1.1 Reagents: Hydrogen , Barium hydroxide Catalysts: Grubbs' catalyst , (9R)-N-[[2-[Bis(2-methoxyphenyl)phosphino]phenyl]methyl]-6′-methoxycinchonan-9-a… Solvents: Methanol ; 2 h, 6 MPa, 25 °C

参考文献：

Ruthenium-catalyzed asymmetric hydrogenation of aromatic and heteroaromatic ketones using cinchona alkaloid-derived NNP ligands

Zhang, Ling; Chen, Qian; Li, Linlin; Jiang, Jian; Sun, Hao; et al, RSC Advances, 2022, 12(23), 14912-14916

合成路线：1 步

349-76-8

_99%

96789-80-9

反应条件：

1.1 Reagents: Hydrogen , Barium hydroxide Catalysts: Di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]diiridium , (9R)-N-[[2-[Bis(2-methoxyphenyl)phosphino]phenyl]methyl]-6′-methoxycinchonan-9-a… Solvents: Ethanol ; 1 h, 6 MPa, 35 °C

参考文献：

Cinchona-Alkaloid-Derived NNP Ligand for Iridium-Catalyzed Asymmetric Hydrogenation of Ketones

Zhang, Lin ; Zhang, Ling; Chen, Qian; Li, Linlin; Jiang, Jian; et al, Organic Letters, 2022, 24(1), 415-419

合成路线：1 步

349-76-8

_99%

96789-80-9

反应条件：

1.1 Reagents: Isopropanol , Potassium hydroxide Catalysts: Bis(dichloro(η6-p-cymene)ruthenium) , (1S,2S)-N-p-Toluenesulfonyl-1,2-diphenylethylenediamine

参考文献：

2-Propanol

Collier, Steven J., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2016, , 1-15

合成路线：1 步

349-76-8

_99%

96789-80-9

反应条件：

1.1 Catalysts: Di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]diiridium , (1′R)-7′-[Bis[3,5-bis(1,1-dimethylethyl)phenyl]phosphino]-2,2′,3,3′-tetrahydro-1… Solvents: 1-Propanol ; 1.0 h, 25 - 30 °C
1.2 Reagents: Potassium tert-butoxide , Hydrogen Solvents: 1-Propanol ; 10 min, 6 atm, 25 - 30 °C

参考文献：

Chiral Iridium Spiro Aminophosphine Complexes: Asymmetric Hydrogenation of Simple Ketones, Structure, and Plausible Mechanism

Xie, Jian-Bo; Xie, Jian-Hua; Liu, Xiao-Yan; Zhang, Qian-Qian; Zhou, Qi-Lin, Chemistry - An Asian Journal, 2011, 6(3), 899-908

合成路线：1 步

349-76-8

_99%

96789-80-9

反应条件：

1.1 Catalysts: Zinc , (TB-5-22)-Dichloro[2-[(4S)-4-(diphenylmethyl)-4,5-dihydro-2-oxazolyl-κN3]-N-[2-[… Solvents: Tetrahydrofuran ; 1 h, 65 °C
1.2 Reagents: Triethoxysilane ; 48 h, 65 °C

参考文献：

Asymmetric iron-catalyzed hydrosilane reduction of ketones: Effect of zinc metal upon the absolute configuration

Inagaki, Tomohiko; Ito, Akihiro; Ito, Jun-ichi; Nishiyama, Hisao, Angewandte Chemie, 2010, 49(49), 9384-9387

合成路线：1 步

349-76-8

_99%

96789-80-9

反应条件：

1.1 Reagents: Potassium tert-butoxide , Hydrogen Catalysts: (OC-6-13)-Dichloro[(1R,2R)-1,2-diphenyl-1,2-ethanediamine-κN1,κN2][1,1′-[(1S)-2,… Solvents: Isopropanol ; 2.0 h, 50 atm, rt

参考文献：

Synthesis of chiral spiro diphosphine ligands and their ruthenium complexes used as asymmetric hydrogenation catalysts

, China, , ,

合成路线：1 步

349-76-8

_99%

96789-80-9

反应条件：

1.1 Reagents: Potassium hydroxide Catalysts: Bis(dichloro(η6-p-cymene)ruthenium) Solvents: Isopropanol , Water ; 2 h, 45 - 55 mm Hg, 25 °C

参考文献：

Practical Synthesis of (S)-1-(3-Trifluoromethylphenyl)ethanol via Ruthenium(II)-catalyzed Asymmetric Transfer Hydrogenation

Miyagi, Miwa; Takehara, Jun; Collet, Sylvain; Okano, Kazuya, Organic Process Research & Development, 2000, 4(5), 346-348

合成路线：1 步

349-76-8

_98%

96789-80-9

反应条件：

1.1 Reagents: Isopropanol Catalysts: Bromopentacarbonylmanganese , Stereoisomer of 5,11a,12,13,14,15,15a,22,28a,29,30,31,32,32a-tetradecahydro-5,22… Solvents: Isopropanol ; 30 min, 55 °C
1.2 Reagents: Potassium hydroxide Solvents: Isopropanol ; 15 min, 55 °C
1.3 3 h, 75 °C

参考文献：

Manganese catalyzed asymmetric transfer hydrogenation of ketones

Zhang, Guang-Ya; Ruan, Sun-Hong; Li, Yan-Yun; Gao, Jing-Xing, Chinese Chemical Letters, 2021, 32(4), 1415-1418

合成路线：1 步

349-76-8

_98%

96789-80-9

反应条件：

1.1 Solvents: Ethanol , Water ; 96 h, 30 °C

参考文献：

Screening on the use of Kluyveromyces marxianus CBS 6556 growing cells as enantioselective biocatalysts for ketone reductions

Vitale, Paola; Perna, Filippo Maria; Perrone, Maria Grazia; Scilimati, Antonio, Tetrahedron: Asymmetry, 2011, 22(23), 1985-1993

合成路线：1 步

349-76-8

_98%

96789-80-9

反应条件：

1.1 Reagents: Ethanol Catalysts: Alcohol dehydrogenase Solvents: Water ; 12 h, pH 7.5, 30 °C

参考文献：

Enantioselective, Ketoreductase-Based Entry into Pharmaceutical Building Blocks: Ethanol as Tunable Nicotinamide Reductant

Broussy, Sylvain; Cheloha, Ross W.; Berkowitz, David B., Organic Letters, 2009, 11(2), 305-308

合成路线：1 步

349-76-8

_98%

96789-80-9

反应条件：

1.1 Reagents: Formic acid , Triethylamine Catalysts: Stereoisomer of [N-[(1S,2S)-2-(amino-κN)-1,2-diphenylethyl]-4-methylbenzenesulfo… Solvents: Dimethylformamide

参考文献：

Practical Asymmetric Synthesis of (S)-MA20565, a Wide-Spectrum Agricultural Fungicide

Tanaka, Ken; Katsurada, Manabu; Ohno, Fumihiko; Shiga, Yasushi; Oda, Masatsugu; et al, Journal of Organic Chemistry, 2000, 65(2), 432-437

合成路线：1 步

349-76-8

_97%

96789-80-9

反应条件：

1.1 Reagents: Potassium tert-butoxide , Hydrogen Catalysts: 2816118-72-4 Solvents: Ethanol ; 70 bar, rt → 50 °C; 20 h, 50 °C

参考文献：

Testing the role of the backbone length using bidentate and tridentate ligands in manganese-catalyzed asymmetric hydrogenation

Csaszar, Zsofia; Kovacs, Regina; Fonyo, Mate; Simon, Jozsef; Benyei, Attila; et al, Molecular Catalysis, 2022, 529,

合成路线：1 步

349-76-8

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96789-80-9

反应条件：

1.1 Catalysts: Zinc acetate , 1,2-Cyclohexanediamine, N,N′-bis(2-furanylmethylene)-, [N(E),N′(E),1R,2R]- Solvents: Tetrahydrofuran ; 10 min, rt
1.2 Reagents: Triethoxysilane ; 48 h, rt

参考文献：

Asymmetric Zinc-Catalyzed Hydrosilylation of Ketones and the Effect of Carboxylate on the Enantioselectivity

Pang, Shaofeng; Peng, Jiajian; Li, Jiayun; Bai, Ying; Xiao, Wenjun; et al, Chirality, 2013, 25(5), 275-280

合成路线：1 步

349-76-8

_97%

96789-80-9

反应条件：

1.1 Reagents: Formic acid , Triethylamine Catalysts: [N-[(1S,2S)-2-(Amino-κN)-1,2-diphenylethyl]-4-methylbenzenesulfonamidato-κN]chlo…

参考文献：

Preparation of optically active aromatic alcohols

, Japan, , ,