3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbaldehyde

• ChemBase编号: 807209
• 分子式: C9H8F3NO2
• 平均质量: 219.1605296
• 单一同位素质量: 219.05071316
• SMILES: n1c(c(c(cc1)OCC(F)(F)F)C)C=O
• Canonical SMILES: O=Cc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-6-7(4-14)13-3-2-8(6)15-5-9(10,11)12/h2-4H,5H2,1H3
• InChIKey: MDECNDXLOCUJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbaldehyde
• IUPAC传统名: 3-methyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbaldehyde
• 别名: 3-METHYL-4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE-2-CARBALDEHYDE

理论计算性质

• Acid pKa: 19.858465
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.229254
• LogD (pH = 7.4): 2.4496942
• Log P: 2.4534652
• 摩尔折射率: 47.0544 cm^3
• 极化性: 16.984543 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%