2,6-di-tert-butyl-4-[(pentafluorophenyl)methyl]phenol

• ChemBase编号: 121780
• 分子式: C21H23F5O
• 平均质量: 386.398736
• 单一同位素质量: 386.16690646
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)Cc1cc(c(c(C(C)(C)C)c1)O)C(C)(C)C
• Canonical SMILES: Fc1c(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C21H23F5O/c1-20(2,3)12-8-10(9-13(19(12)27)21(4,5)6)7-11-14(22)16(24)18(26)17(25)15(11)23/h8-9,27H,7H2,1-6H3
• InChIKey: IKQCUJGEZIWUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-di-tert-butyl-4-[(pentafluorophenyl)methyl]phenol
• IUPAC传统名: 2,6-di-tert-butyl-4-[(pentafluorophenyl)methyl]phenol
• 别名: 2,6-di-tert-butyl-4-((perfluorophenyl)methyl)phenol

登记号

• PubChem SID: 162216133
• PubChem CID: 632912

理论计算性质

• Acid pKa: 11.275266
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.565096
• LogD (pH = 7.4): 7.565039
• Log P: 7.565097
• 摩尔折射率: 96.1899 cm^3
• 极化性: 35.36434 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false