4-[2-(3,5-difluoro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenol

• ChemBase编号: 6575
• 分子式: C15H6F10O2
• 平均质量: 408.190972
• 单一同位素质量: 408.02081163
• SMILES: c1(C(c2cc(c(c(c2)F)O)F)(C(F)(F)F)C(F)(F)F)cc(c(c(c1)F)O)F
• Canonical SMILES: FC(C(C(F)(F)F)(c1cc(F)c(c(c1)F)O)c1cc(F)c(c(c1)F)O)(F)F
• InChI: InChI=1S/C15H6F10O2/c16-7-1-5(2-8(17)11(7)26)13(14(20,21)22,15(23,24)25)6-3-9(18)12(27)10(19)4-6/h1-4,26-27H
• InChIKey: GNEPQVKRIYTVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-difluoro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenol
• IUPAC传统名: 4-[2-(3,5-difluoro-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenol
• 别名: 2,2-Bis(3,5-difluoro-4-hydroxyphenyl)hexafluoropropane 97%; 2,2-Bis(3,5-difluoro-4-hydroxyphenyl)-hexafluoropropane

登记号

• CAS号: 114611-30-2
• MDL号: MFCD01320803
• PubChem SID: 160969882
• PubChem CID: 2736022

理论计算性质

• Acid pKa: 6.7831078
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.32253
• LogD (pH = 7.4): 4.391851
• Log P: 5.3446374
• 摩尔折射率: 82.0057 cm^3
• 极化性: 25.305271 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%