{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}triphenylphosphanium chloride

• ChemBase编号: 80945
• 分子式: C28H22Cl2NPS
• 平均质量: 506.425741
• 单一同位素质量: 505.0587627
• SMILES: n1c(c2ccc(cc2)Cl)scc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)c1scc(n1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C28H22ClNPS.ClH/c29-23-18-16-22(17-19-23)28-30-24(21-32-28)20-31(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;/h1-19,21H,20H2;1H/q+1;/p-1
• InChIKey: CDCCBCQZGLZMQP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}triphenylphosphanium chloride
• IUPAC传统名: {[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}triphenylphosphanium chloride
• 别名: {[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}(triphenyl)phosphonium chloride

登记号

• MDL号: MFCD02179892
• PubChem SID: 162068064
• PubChem CID: 2776775

理论计算性质

• Acid pKa: 14.436148
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.5137424
• LogD (pH = 7.4): 7.5137873
• Log P: 7.5137877
• 摩尔折射率: 146.5248 cm^3
• 极化性: 53.86292 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false