[(pentamethylphenyl)methyl]triphenylphosphanium chloride

• ChemBase编号: 80770
• 分子式: C30H32ClP
• 平均质量: 459.001841
• 单一同位素质量: 458.19301533
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1c(c(c(c(c1C)C)C)C)C.[Cl-]
• Canonical SMILES: Cc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c(c(c1C)C)C.[Cl-]
• InChI: InChI=1S/C30H32P.ClH/c1-22-23(2)25(4)30(26(5)24(22)3)21-31(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29;/h6-20H,21H2,1-5H3;1H/q+1;/p-1
• InChIKey: IROJSALZTSJLCX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(pentamethylphenyl)methyl]triphenylphosphanium chloride
• IUPAC传统名: [(pentamethylphenyl)methyl]triphenylphosphanium chloride
• 别名: (2,3,4,5,6-pentamethylbenzyl)(triphenyl)phosphonium chloride

登记号

• MDL号: MFCD00159393
• PubChem SID: 162067890
• PubChem CID: 2776583

理论计算性质

• Acid pKa: 19.39662
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 8.919371
• LogD (pH = 7.4): 8.919371
• Log P: 8.919371
• 摩尔折射率: 137.0398 cm^3
• 极化性: 52.897087 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false