2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate

• ChemBase编号: 164443
• 分子式: C9H9ClF3NO2
• 平均质量: 255.6214696
• 单一同位素质量: 255.02739087
• SMILES: c1(cc[n+](c(c1C)CCl)[O-])OCC(F)(F)F
• Canonical SMILES: ClCc1[n+]([O-])ccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C9H9ClF3NO2/c1-6-7(4-10)14(15)3-2-8(6)16-5-9(11,12)13/h2-3H,4-5H2,1H3
• InChIKey: RHMLJJHQPXWHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
• IUPAC传统名: 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
• 别名: 2-Chloromethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine N-Oxide

登记号

• PubChem SID: 162258578
• PubChem CID: 23656704

理论计算性质

• Acid pKa: 19.85847
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8310809
• LogD (pH = 7.4): 1.8310928
• Log P: 1.831093
• 摩尔折射率: 54.258 cm^3
• 极化性: 19.339167 Å^3
• 极化表面积: 34.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Light Brown Solid