3-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(2,4,6-trimethylphenyl)-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

• ChemBase编号: 142699
• 分子式: C18H29F6N2OP
• 平均质量: 434.3998402
• 单一同位素质量: 434.19216951
• SMILES: Cc1cc(c(c(c1)C)N1CC[N+](=C1)[C@@H](CC(C)C)CO)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.OC[C@@H]([N+]1=CN(CC1)c1c(C)cc(cc1C)C)CC(C)C
• InChI: InChI=1S/C18H29N2O.F6P/c1-13(2)8-17(11-21)19-6-7-20(12-19)18-15(4)9-14(3)10-16(18)5;1-7(2,3,4,5)6/h9-10,12-13,17,21H,6-8,11H2,1-5H3;/q+1;-1/t17-;/m0./s1
• InChIKey: NTQWYGMQOMHOQG-LMOVPXPDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(2,4,6-trimethylphenyl)-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: 1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate
• 别名: 1-(S)-亮氨醇-3-(2,4,6-三甲苯基)-3H-六氟磷酸咪唑鎓; SIMes-亮氨醇; 1-(S)-Leucinol-3-(2,4,6-trimethylphenyl)-3H-imidazolium hexafluorophosphate; SIMes-leucinol

登记号

• PubChem SID: 162236925
• PubChem CID: 11476023

理论计算性质

• Acid pKa: 14.234727
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.40238395
• LogD (pH = 7.4): 0.40238515
• Log P: 0.40238395
• 摩尔折射率: 101.27 cm^3
• 极化性: 34.246807 Å^3
• 极化表面积: 26.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 168-170 °C

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C18H27F6N2OP

详细说明

Sigma Aldrich - 700029

Application
与铜共同用于格氏共轭加成生成烯酮的手性 NHC1
包装
1 g in glass bottle
250 mg in glass bottle