(2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine

• ChemBase编号: 141027
• 分子式: C24H23F12NOSi
• 平均质量: 597.5118584
• 单一同位素质量: 597.13572953
• SMILES: C[Si](C)(C)OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H]1CCCN1
• Canonical SMILES: C[Si](OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H]1CCCN1)(C)C
• InChI: InChI=1S/C24H23F12NOSi/c1-39(2,3)38-20(19-5-4-6-37-19,13-7-15(21(25,26)27)11-16(8-13)22(28,29)30)14-9-17(23(31,32)33)12-18(10-14)24(34,35)36/h7-12,19,37H,4-6H2,1-3H3/t19-/m0/s1
• InChIKey: MOHRGTBNEJKFMB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine
• IUPAC传统名: (2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine
• 别名: (S)-α,α-[3,5-双(三氟甲基)苯基]脯氨醇三甲基硅醚; (S)-2-[(双(3,5-双(三氟甲基)苯基)三甲基硅烷氧基)甲基]吡咯烷; (S)-2-[(双(3,5-双(三氟甲基)苯基)三甲基甲硅氧基)甲基]吡咯烷; (S)-α,α-双[3,5-双(三氟甲基)苯基]-2-吡咯烷甲醇三甲基硅基醚; (S)-α,α-[3,5-Bis(trifluoromethyl)phenyl]prolinol trimethylsilyl ether; (S)-2-[(Bis(3,5-bis(trifluoromethyl)phenyl)trimethylsilanyloxy)methyl]pyrrolidine; (S)-2-[(Bis(3,5-bis(trifluoromethyl)phenyl)trimethylsilyloxy)methyl]pyrrolidine; (S)-α,α-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol trimethylsilyl ether

登记号

• CAS号: 848821-61-4
• MDL号: MFCD09750447
• PubChem SID: 24885347; 162235263
• PubChem CID: 11284830

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9587817
• LogD (pH = 7.4): 6.0725293
• Log P: 8.4935
• 摩尔折射率: 117.2036 cm^3
• 极化性: 44.21967 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 48-56 °C
• 闪点: >110 °C; >230 °F

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C24H23F12NOSi

详细说明

Sigma Aldrich - 677019

包装
1, 5 g in glass bottle
Protocols & Applications
Asymmetric a-Functionalization of Aldehydes using J??rgensen's Organocatalysts