1-[2,4-dihydroxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one

• ChemBase编号: 289076
• 分子式: C11H11F3O3
• 平均质量: 248.1984496
• 单一同位素质量: 248.06602887
• SMILES: CC(C)C(=O)c1ccc(O)c(C(F)(F)F)c1O
• Canonical SMILES: CC(C(=O)c1ccc(c(c1O)C(F)(F)F)O)C
• InChI: InChI=1S/C11H11F3O3/c1-5(2)9(16)6-3-4-7(15)8(10(6)17)11(12,13)14/h3-5,15,17H,1-2H3
• InChIKey: NYFNJYJWOHQAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-dihydroxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
• IUPAC传统名: 1-[2,4-dihydroxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
• 别名: 1-(2,4-Dihydroxy-3-(trifluoromethyl)phenyl)-2-methylpropan-1-one

登记号

• CAS号: 1204737-93-8
• MDL号: MFCD11846155
• PubChem SID: 180674607
• PubChem CID: 53413969

理论计算性质

• Acid pKa: 6.7687736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.672544
• LogD (pH = 7.4): 2.9861104
• Log P: 3.6951332
• 摩尔折射率: 55.5977 cm^3
• 极化性: 20.249924 Å^3
• 极化表面积: 57.53 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: 95+%