ethyl 2-methoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 814159
• 分子式: C8H8F3NO3S
• 平均质量: 255.2142296
• 单一同位素质量: 255.01769878
• SMILES: s1c(nc(c1C(=O)OCC)C(F)(F)F)OC
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)OC
• InChI: InChI=1S/C8H8F3NO3S/c1-3-15-6(13)4-5(8(9,10)11)12-7(14-2)16-4/h3H2,1-2H3
• InChIKey: BSDCFUDWPRZASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-methoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• 别名: ethyl 2-methoxy-4-(trifluoromethyl)thiazole-5-carboxylate

登记号

• CAS号: 1196157-37-5

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9150405
• LogD (pH = 7.4): 2.9150405
• Log P: 2.9150405
• 摩尔折射率: 49.3626 cm^3
• 极化性: 18.573845 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%