ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

• ChemBase编号: 290394
• 分子式: C13H19BO4S
• 平均质量: 282.16356
• 单一同位素质量: 282.10971049
• SMILES: O=C(c1ccc(B2OC(C)(C)C(C)(C)O2)s1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO4S/c1-6-16-11(15)9-7-8-10(19-9)14-17-12(2,3)13(4,5)18-14/h7-8H,6H2,1-5H3
• InChIKey: PYGJQRFSPUBYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
• IUPAC传统名: ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
• 别名: Ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

登记号

• CAS号: 1150271-60-5
• PubChem SID: 180675925
• PubChem CID: 46739336

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1376
• LogD (pH = 7.4): 4.1376
• Log P: 4.1376
• 摩尔折射率: 68.5368 cm^3
• 极化性: 28.98122 Å^3
• 极化表面积: 44.76 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+%