CAS: 97415-09-3; (R)-Benzyl 2-Hydroxy-2-Phenylacetate

• 英文名称(R)-Benzyl 2-Hydroxy-2-Phenylacetate
• 中文名称D-(-)-扁桃酸苄酯
• IUPAC名称benzyl (R)-2-hydroxy-2-phenylacetate
• 其它别名Benzyl (2R)-Hydroxy(Phenyl)Acetate; Benzyl (R)-(-)-Mandelate; D-Mandelic Acid Benzyl Ester; Benzyl D-Mandelate; Benzyl (R)-(-)-Mandelate, ; Jfkwzvqemsksbu-Cqszacivsa-N; R)-Benzyl Mandelate; D-(-)-Mandelic Acid Ben
• CAS编号97415-09-3
• MFCD编号:MFCD00674031
• EINECS号:640-042-2
• 分子式:C15H14O3
• 分子量:242.27
• 产品CID: 2021396
• 产品分类有机原料 → 羧酸类化合物及衍生物 → 羧酸酯及其衍生物

• 相似结构搜索
• InChIKey: JFKWZVQEMSKSBU-CQSZACIVSA-N
• InChI=1S/C15H14O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2/t14-/m1/s1…
• 计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数5.0

物理性质

• 熔点104-107 °C
• 沸点387 °C
• 闪点163 °C
• 密度1.204
• pKa:12.15±0.20(预测)
• PSA:46.53
• LogP:2.82
• 折射率1.594
• 蒸汽压0.0±0.9 mmHg at 25°C
• 溶解性DMF: 30 mg/mL; DMF:Pbs (Ph 7.2) (1:2): 0.3 mg/mL; DMSO: 25 mg/mL; Ethanol: 20 mg/mL
• 敏感性常温常压下稳定，避免与强氧化剂接触。
• 外观形态白色至几乎白色粉末至晶体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用于制作治疗外皮皮炎的药物成分.

MSDS等安全信息

• GHS符号GHS07
• 警示词Warning
• 危险描述H315-H335-H319
• 防范说明P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明24/25
• WGK Germany3

上下游产品

合成工艺路线路线简述

• 20698-91-3 + 100-51-6 = 97415-09-3
  反应条件:1.1 Catalysts: Sodium Carbonate,Iron(Iii) Acetylacetonate Solvents: Heptane; Rt -> 105 °C; 7 H,105 °C; 105 °C -> Rt1.2 Reagents: Ammonium Chloride Solvents: Water
  标题:Transesterification Catalyzed By Iron(Iii) β-Diketonate Species
  作者:Weng,Shiue-Shien; Ke,Chih-Shueh; Chen,Fong-Kuang; Lyu,You-Fu; Lin,Guan-Ying
  参考文献:Tetrahedron 日期:2011 卷标:67(9) 页码:1640-1648]
  
  20698-91-3 + 100-51-6 = 97415-09-3
  反应条件:1.1 Catalysts: Lanthanum Nitrate,Phosphonium,Methyltrioctyl-,Methyl Carbonate (1:1) Solvents: Hexane; 5 Min,Rt1.2 3 H,90 °C; 90 °C -> Rt1.3 Reagents: Water; 5 Min,Rt
  标题:In Situ Generated "Lanthanum(Iii) Nitrate Alkoxide" As A Highly Active And Nearly Neutral Transesterification Catalyst
  作者:Hatano,Manabu; Kamiya,Sho; Ishihara,Kazuaki
  参考文献:Chemical Communications (Cambridge 日期:2012 卷标:48(76) 页码:9465-9467]
  
  611-71-2 = 97415-09-3
  反应条件:1.1 Catalysts: Potassium Carbonate Solvents: Dimethylformamide; 2 H,Rt
  标题:Preparation Of Optically Active Condensation Products Of Optically Active Aromatic Hydroxycarboxylic Acids
  参考文献:Japan]
  
  = 97415-09-3 [标题:Reaction Conditions
  标题:Preparation Of Amino Acid Derivatives As Thrombin Inhibitors
  参考文献:World Intellectual Property Organization]
  
  890-98-2 = 97415-09-3 + 62977-82-6
  反应条件:1.1 Reagents: Oxygen Catalysts: (Oc-6-53)-[n-[[3-(1,1-Dimethylethyl)-2-(Hydroxy-Ko)-5-Nitrophenyl]Methylene]-3-M... Solvents: Toluene; 15 S,15 Torr,Rt1.2 Reagents: Oxygen Solvents: Toluene; 14.5 H,Rt
  标题:Asymmetric Aerobic Oxidation Of α-Hydroxy Acid Derivatives By C4-Symmetric,Vanadate-Centered,Tetrakisvanadyl(V) Clusters Derived From N-Salicylidene-α-Aminocarboxylates
  作者:Chen,Chien-Tien; Bettigeri,Sampada; Weng,Shiue-Shien; Pawar,Vijay D.; Lin,Ya-Hui; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2007 卷标:72(22) 页码:8175-8185]
  
  890-98-2 = 97415-09-3 + 62977-82-6
  反应条件:1.1 Reagents: Oxygen Catalysts: (Oc-6-53)-[n-[[3-(1,1-Dimethylethyl)-2-(Hydroxy-Ko)-5-Nitrophenyl]Methylene]-3-M... Solvents: Toluene; 14.5 H,Rt1.2 Reagents: Water
  标题:Chiral N-Salicylidene Vanadyl Carboxylate-Catalyzed Enantioselective Aerobic Oxidation Of α-Hydroxy Esters And Amides
  作者:Weng,Shiue-Shien; Shen,Mei-Wen; Kao,Jun-Qi; Munot,Yogesh S.; Chen,Chien-Tien
  参考文献:Proceedings Of The National Academy Of Sciences Of The United States Of America 日期:2006 卷标:103(10) 页码:3522-3527]
  
  611-71-2 + 100-51-6 = 97415-09-3
  反应条件:1.1 Catalysts: P-Toluenesulfonic Acid Solvents: Benzene
  标题:Preparation Of Arylacetic Acid Monoesters As Intermediates For Prostaglandins And Other Natural Products
  参考文献:European Patent Organization]
  
  611-71-2 = 97415-09-3
  反应条件:1.1 Reagents: Cesium Carbonate Solvents: Dimethylformamide; Overnight,Rt
  标题:Preparation Of Amino Acid Derivatives For Use As Thrombin Inhibitors
  参考文献:United States]
  
  611-71-2 + 100-51-6 = 97415-09-3
  反应条件:1.1 Reagents: P-Toluenesulfonic Acid Solvents: Benzene1.2 Solvents: Dichloromethane
  标题:Expanding The Utility Of Proteases In Synthesis: Broadening The Substrate Acceptance In Non-Coded Amide Bond Formation Using Chemically Modified Mutants Of Subtilisin
  作者:Khumtaveeporn,K.; Ullmann,A.; Matsumoto,K.; Davis,B. G.; Jones,J. B.
  参考文献:Tetrahedron: Asymmetry 日期:2001 卷标:12(2) 页码:249-261]
  
  17199-29-0 + 100-51-6 = 97415-09-3
  反应条件:1.1 Catalysts: P-Toluenesulfonic Acid Solvents: Cyclohexane; 25 - 35 °C; 35 °C -> 82 °C; 26 H,80 - 82 °C
  标题:An Improved Process For Preparing Optically Active Phosphate Esters As Intermediate For Hmg-Coa Reductase Inhibitors
  参考文献:India]
  
  = 97415-09-3 [标题:Reaction Conditions
  标题:Optically Active Polyamides Having An (-)-Anti Head-To-Head Coumarin Dimer Component. 3. Chiral Recognition Ability
  作者:Chen,Yun; Saigo,Kazuhiko; Yonezawa,Noriyuki; Tachibana,Kouzou; Hasegawa,Masaki
  参考文献:Bulletin Of The Chemical Society Of Japan 日期:1987 卷标:60(9) 页码:3341-5]
  
  890-98-2 = 97415-09-3 + 62977-82-6
  反应条件:1.1 Reagents: Oxygen Catalysts: (Oc-6-53)-[n-[[3-(1,1-Dimethylethyl)-2-(Hydroxy-Ko)-5-(1H-1,2,3-Triazol-5-Ylmeth... (Polystyrene-Supported) Solvents: Chloroform; 34 H,Rt
  标题:Asymmetric Aerobic Oxidation Of α-Hydroxy Acid Derivatives Catalyzed By Reusable,Polystyrene-Supported Chiral N-Salicylidene Oxidovanadium Tert-Leucinates
  作者:Salunke,Santosh B.; Babu,N. Seshu; Chen,Chien-Tien
  参考文献:Advanced Synthesis & Catalysis 日期:2011 卷标:353(8) 页码:1234-1240]
  
  890-98-2 = 97415-09-3 + 85805-91-0
  反应条件:1.1 Catalysts: Scandium Triflate,1799512-71-2 Solvents: Tetrahydrofuran; 30 Min,35 °C; 35 °C -> 0 °C1.2 48 H,0 °C
  标题:Kinetic Resolution Of Racemic Mandelic Acid Esters By N,N'-Dioxide-Scandium-Complex-Catalyzed Enantiomer-Selective Acylation
  作者:Zhang,Yuheng; Liu,Xiaohua; Zhou,Lin; Wu,Wangbin; Huang,Tianyu; Et Al
  参考文献:Chemistry - A European Journal 日期:2014 卷标:20(48) 页码:15884-15890]
  
  890-98-2 = 97415-09-3 + 62977-82-6
  反应条件:1.1 Reagents: Oxygen Catalysts: [1,1′-Biphenyl]-4-Ol,3-(1,1-Dimethylethyl)-4′-Ethenyl-5-[[[(1S)-1-(Hydroxymethy... (Vanadyl Complexes) Solvents: Acetone; 18 H,1 Atm,Rt
  标题:Polymer And Silica Supported Tridentate Schiff Base Vanadium Catalysts For The Asymmetric Oxidation Of Ethyl Mandelate - Activity,Stability And Recyclability
  作者:Shiels,Rebecca A.; Venkatasubbaiah,Krishnan; Jones,Christopher W.
  参考文献:Advanced Synthesis & Catalysis 日期:2008 卷标:350(17) 页码:2823-2834

海关参考信息

• 2902600000-乙苯
  2905310000-1,2-乙二醇
  2906210000-苄醇
  2912110000-甲醛
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