6-[2-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde

• ChemBase编号: 812133
• 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)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(nc1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)19-12-4-2-1-3-10(12)11-6-5-9(8-18)7-17-11/h1-8H
• InChIKey: IEUIBTZYILTLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• IUPAC传统名: 6-[2-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• 别名: 2-(2-(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): 3.931896
• LogD (pH = 7.4): 3.9322584
• Log P: 3.932263
• 摩尔折射率: 58.3196 cm^3
• 极化性: 24.014511 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%