ethyl 4-phenylthiophene-2-carboxylate

• ChemBase编号: 811353
• 分子式: C13H12O2S
• 平均质量: 232.29818
• 单一同位素质量: 232.05580062
• SMILES: s1c(cc(c1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(c1)c1ccccc1
• InChI: InChI=1S/C13H12O2S/c1-2-15-13(14)12-8-11(9-16-12)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: GXFJAQMPHAMNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-phenylthiophene-2-carboxylate
• IUPAC传统名: ethyl 4-phenylthiophene-2-carboxylate
• 别名: ETHYL 4-PHENYLTHIOPHENE-2-CARBOXYLATE

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8936374
• LogD (pH = 7.4): 3.8936374
• Log P: 3.8936374
• 摩尔折射率: 64.858 cm^3
• 极化性: 26.21569 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%