methyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate

• ChemBase编号: 101734
• 分子式: C16H19BO4S
• 平均质量: 318.19566
• 单一同位素质量: 318.10971049
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2cc(sc2cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1)cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H19BO4S/c1-15(2)16(3,4)21-17(20-15)11-6-7-12-10(8-11)9-13(22-12)14(18)19-5/h6-9H,1-5H3
• InChIKey: XCYQFYKHKQJYJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 690632-26-9
• MDL号: MFCD05865112
• PubChem SID: 162087987
• PubChem CID: 2794650

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.947
• LogD (pH = 7.4): 4.947
• Log P: 4.947
• 摩尔折射率: 80.8626 cm^3
• 极化性: 34.61141 Å^3
• 极化表面积: 44.76 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: 97%; 98%