ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate

• ChemBase编号: 801834
• 分子式: C7H6F3NO3
• 平均质量: 209.1226496
• 单一同位素质量: 209.02997772
• SMILES: o1nc(cc1C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO3/c1-2-13-6(12)4-3-5(14-11-4)7(8,9)10/h3H,2H2,1H3
• InChIKey: BTSIAEREMKEHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate
• IUPAC传统名: ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate
• 别名: ETHYL 5-(TRIFLUOROMETHYL)ISOXAZOLE-3-CARBOXYLATE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.681776
• LogD (pH = 7.4): 1.681776
• Log P: 1.681776
• 摩尔折射率: 39.7531 cm^3
• 极化性: 14.283308 Å^3
• 极化表面积: 52.33 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%