3-(3-fluorophenyl)-1,2,4-oxadiazole-5-carbaldehyde

• ChemBase编号: 803162
• 分子式: C9H5FN2O2
• 平均质量: 192.1466032
• 单一同位素质量: 192.03350563
• SMILES: o1nc(nc1C=O)c1cc(ccc1)F
• Canonical SMILES: O=Cc1onc(n1)c1cccc(c1)F
• InChI: InChI=1S/C9H5FN2O2/c10-7-3-1-2-6(4-7)9-11-8(5-13)14-12-9/h1-5H
• InChIKey: BMSRUUDSPGPAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1,2,4-oxadiazole-5-carbaldehyde
• IUPAC传统名: 3-(3-fluorophenyl)-1,2,4-oxadiazole-5-carbaldehyde
• 别名: 3-(3-FLUOROPHENYL)-1,2,4-OXADIAZOLE-5-CARBALDEHYDE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7854285
• LogD (pH = 7.4): 2.7854285
• Log P: 2.7854285
• 摩尔折射率: 58.3496 cm^3
• 极化性: 17.382198 Å^3
• 极化表面积: 55.99 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%