6-[2-(trifluoromethoxy)phenyl]pyridine-2-carbaldehyde

• ChemBase编号: 811479
• 分子式: C13H8F3NO2
• 平均质量: 267.2033296
• 单一同位素质量: 267.05071316
• SMILES: c1cc(nc(c1)C=O)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=Cc1cccc(n1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)19-12-7-2-1-5-10(12)11-6-3-4-9(8-18)17-11/h1-8H
• InChIKey: TWDBFAPKHYRBOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.606652
• LogD (pH = 7.4): 4.6068044
• Log P: 4.6068063
• 摩尔折射率: 57.9344 cm^3
• 极化性: 24.018373 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%