ethyl 4-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase编号: 803105
• 分子式: C8H7F3O2S
• 平均质量: 224.2001896
• 单一同位素质量: 224.01188512
• SMILES: s1c(cc(c1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3O2S/c1-2-13-7(12)6-3-5(4-14-6)8(9,10)11/h3-4H,2H2,1H3
• InChIKey: IFFPDAKXERAUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC传统名: ethyl 4-(trifluoromethyl)thiophene-2-carboxylate
• 别名: ETHYL 4-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXYLATE

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1242607
• LogD (pH = 7.4): 3.1242607
• Log P: 3.1242607
• 摩尔折射率: 45.6955 cm^3
• 极化性: 16.728619 Å^3
• 极化表面积: 26.3 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%