2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethan-1-one

• ChemBase编号: 813456
• 分子式: C8H2F6O
• 平均质量: 228.0912992
• 单一同位素质量: 228.000984
• SMILES: C(C(=O)c1cc(c(c(c1)F)F)F)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H2F6O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H
• InChIKey: FUCOIMRDYLXIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanone
• 别名: 2,2,2,3',4',5'-HEXAFLUOROACETOPHENONE

登记号

• CAS号: 886369-68-2

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0913277
• LogD (pH = 7.4): 3.0913277
• Log P: 3.0913277
• 摩尔折射率: 38.1202 cm^3
• 极化性: 13.383355 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%