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

• ChemBase编号: 811332
• 分子式: C11H11F3O2
• 平均质量: 232.1990496
• 单一同位素质量: 232.07111425
• SMILES: C(C(=O)c1cc(c(c(c1)C)OC)C)(F)(F)F
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-6-4-8(10(15)11(12,13)14)5-7(2)9(6)16-3/h4-5H,1-3H3
• InChIKey: TUZULLSDLGAQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethanone
• 别名: 3',5'-DIMETHYL-4'-METHOXY-2,2,2-TRIFLUOROACETOPHENONE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5323935
• LogD (pH = 7.4): 3.5323935
• Log P: 3.5323935
• 摩尔折射率: 54.0166 cm^3
• 极化性: 19.481169 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%