pyridin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase编号: 129195
• 分子式: C12H13NO3S
• 平均质量: 251.30152
• 单一同位素质量: 251.06161428
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].c1cc[nH+]cc1
• Canonical SMILES: c1ccc[nH+]c1.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C7H8O3S.C5H5N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-5H
• InChIKey: ZDYVRSLAEXCVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC传统名: pyridium tosylate
• 别名: 对甲苯磺酸吡啶鎓; pyridinium p-toluenesulfonate; Pyridinium p-toluenesulfonate; PPTS; Pyridinium tosylate; Pyridinium p-toluenesulfonate

登记号

• CAS号: 24057-28-1
• EC号: 246-002-7
• MDL号: MFCD00013108
• Beilstein号: 3764305
• PubChem SID: 162223492
• PubChem CID: 466102
• Chemspider ID: 141806
• 维基百科标题: Pyridinium_p-toluenesulfonate

理论计算性质

• Acid pKa: -2.1372879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• 摩尔折射率: 40.6 cm^3
• 极化性: 16.615282 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Colourless solid
• 熔点: 116-120°C; 120°C (source)
• pKa: 5.21

安全信息

• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%; 98+%

参考文献

• Mild catalyst for the formation of THP derivatives of alcohols superior to p-toluenesulfonic acid, where acid-sensitive functionality is present. Similarly, the reagent has been used for deprotection of THP ethers in ethanol: J. Org. Chem., 42. 3772 (1977).
• This application has been extended to other acetalization or trans-acetalization reactions, where more acidic conditions are undesirable: Synthesis, 724 (1979).
• For use in cleavage of TBDMS protecting groups, see: J. Chem. Soc. Perkin 1, 169 (1993).