ethyl 4-(hydroxymethyl)thiophene-2-carboxylate

• ChemBase编号: 292549
• 分子式: C8H10O3S
• 平均质量: 186.2282
• 单一同位素质量: 186.03506518
• SMILES: CCOC(=O)c1cc(CO)cs1
• Canonical SMILES: CCOC(=O)c1scc(c1)CO
• InChI: InChI=1S/C8H10O3S/c1-2-11-8(10)7-3-6(4-9)5-12-7/h3,5,9H,2,4H2,1H3
• InChIKey: SDFKZHOUFNCVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(hydroxymethyl)thiophene-2-carboxylate
• IUPAC传统名: ethyl 4-(hydroxymethyl)thiophene-2-carboxylate
• 别名: Ethyl 4-(hydroxymethyl)thiophene-2-carboxylate

登记号

• CAS号: 14300-61-9
• PubChem SID: 180678080
• PubChem CID: 18789511

理论计算性质

• Acid pKa: 14.396111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4790623
• LogD (pH = 7.4): 1.4790623
• Log P: 1.4790623
• 摩尔折射率: 46.5377 cm^3
• 极化性: 17.794855 Å^3
• 极化表面积: 46.53 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: 95+%