2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase编号: 807157
• 分子式: C9H8F3NO
• 平均质量: 203.1611296
• 单一同位素质量: 203.05579854
• SMILES: n1c(c(c(cc1C)C(F)(F)F)C=O)C
• Canonical SMILES: O=Cc1c(C)nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C9H8F3NO/c1-5-3-8(9(10,11)12)7(4-14)6(2)13-5/h3-4H,1-2H3
• InChIKey: ZYBFDMVDJCIZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC传统名: 2,6-dimethyl-4-(trifluoromethyl)pyridine-3-carbaldehyde
• 别名: 2,6-DIMETHYL-4-TRIFLUOROMETHYL-PYRIDINE-3-CARBALDEHYDE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4003383
• LogD (pH = 7.4): 1.6052868
• Log P: 1.6086645
• 摩尔折射率: 45.6418 cm^3
• 极化性: 16.12164 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%