methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase编号: 811314
• 分子式: C7H5F3O3S
• 平均质量: 226.1730096
• 单一同位素质量: 225.99114968
• SMILES: s1c(c(cc1C(F)(F)F)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H5F3O3S/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10/h2,11H,1H3
• InChIKey: FUICUPYQNGFYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate
• 别名: METHYL 3-HYDROXY-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBOXYLATE

登记号

• CAS号: 157162-16-8

理论计算性质

• Acid pKa: 7.9718213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2449274
• LogD (pH = 7.4): 3.1482167
• Log P: 3.2463267
• 摩尔折射率: 42.7119 cm^3
• 极化性: 15.706101 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%