3-methyl-4-(trifluoromethoxy)pyridine-2-carbaldehyde

• ChemBase编号: 807205
• 分子式: C8H6F3NO2
• 平均质量: 205.1339496
• 单一同位素质量: 205.0350631
• SMILES: n1c(c(c(cc1)OC(F)(F)F)C)C=O
• Canonical SMILES: O=Cc1nccc(c1C)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-5-6(4-13)12-3-2-7(5)14-8(9,10)11/h2-4H,1H3
• InChIKey: OMXRHULQJXCFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(trifluoromethoxy)pyridine-2-carbaldehyde
• IUPAC传统名: 3-methyl-4-(trifluoromethoxy)pyridine-2-carbaldehyde
• 别名: 3-METHYL-4-TRIFLUOROMETHOXY-PYRIDINE-2-CARBALDEHYDE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0304806
• LogD (pH = 7.4): 3.0863864
• Log P: 3.0871518
• 摩尔折射率: 38.2114 cm^3
• 极化性: 15.211998 Å^3
• 极化表面积: 39.19 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%