2-(2-oxo-2-phenylethoxy)-5-(trifluoromethyl)pyridin-1-ium-1-olate

• ChemBase编号: 96659
• 分子式: C14H10F3NO3
• 平均质量: 297.2293096
• 单一同位素质量: 297.06127785
• SMILES: [n+]1(c(ccc(c1)C(F)(F)F)OCC(=O)c1ccccc1)[O-]
• Canonical SMILES: [O-][n+]1cc(ccc1OCC(=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO3/c15-14(16,17)11-6-7-13(18(20)8-11)21-9-12(19)10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: FLWQKBLUSQXBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-phenylethoxy)-5-(trifluoromethyl)pyridin-1-ium-1-olate
• IUPAC传统名: 2-(2-oxo-2-phenylethoxy)-5-(trifluoromethyl)pyridin-1-ium-1-olate
• 别名: 2-(2-oxo-2-phenylethoxy)-5-(trifluoromethyl)pyridinium-1-olate

登记号

• MDL号: MFCD00179619
• PubChem SID: 162083308
• PubChem CID: 2781875

理论计算性质

• Acid pKa: 16.407326
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.054694
• LogD (pH = 7.4): 2.054694
• Log P: 2.054694
• 摩尔折射率: 69.151 cm^3
• 极化性: 25.130117 Å^3
• 极化表面积: 51.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true