4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethyl]phenol

• ChemBase编号: 94708
• 分子式: C21H14F6O2
• 平均质量: 412.3250792
• 单一同位素质量: 412.08979901
• SMILES: FC(C(c1ccc(cc1)O)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)O)(F)F
• Canonical SMILES: Oc1ccc(cc1)C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H14F6O2/c22-20(23,24)16-3-1-13(2-4-16)19(21(25,26)27,14-5-9-17(28)10-6-14)15-7-11-18(29)12-8-15/h1-12,28-29H
• InChIKey: FAJNBUWLSYLTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethyl]phenol
• IUPAC传统名: 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethyl]phenol
• 别名: 2,2-Bis(4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]trifluoroethane 98%

登记号

• MDL号: MFCD04972673
• PubChem SID: 162081362
• PubChem CID: 26596580

理论计算性质

• Acid pKa: 9.448284
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.421006
• LogD (pH = 7.4): 6.417201
• Log P: 6.421055
• 摩尔折射率: 96.66 cm^3
• 极化性: 34.724007 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant