6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde

• ChemBase编号: 812134
• 分子式: C13H8F3NO2
• 平均质量: 267.2033296
• 单一同位素质量: 267.05071316
• SMILES: n1c(ccc(c1)C=O)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(nc1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)19-11-3-1-2-10(6-11)12-5-4-9(8-18)7-17-12/h1-8H
• InChIKey: HAXREPPDRSQYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• IUPAC传统名: 6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• 别名: 2-(3-(TRIFLUOROMETHOXY)PHENYL)PYRIDINE-5-CARBOXALDEHYDE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9303617
• LogD (pH = 7.4): 3.932239
• Log P: 3.932263
• 摩尔折射率: 58.3196 cm^3
• 极化性: 24.010614 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%