2-(1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 101139
• 分子式: C14H17BO2S
• 平均质量: 260.15958
• 单一同位素质量: 260.10423118
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2c(scc2)cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H17BO2S/c1-13(2)14(3,4)17-15(16-13)11-5-6-12-10(9-11)7-8-18-12/h5-9H,1-4H3
• InChIKey: YFTHTJAPODJVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: 501945-71-7
• MDL号: MFCD05664405
• PubChem SID: 162088881
• PubChem CID: 2795455

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6462
• LogD (pH = 7.4): 4.6462
• Log P: 4.6462
• 摩尔折射率: 69.0532 cm^3
• 极化性: 30.185783 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%; 98%