4,4,5,5-tetramethyl-2-[4-(thiophen-2-ylmethyl)phenyl]-1,3,2-dioxaborolane

• ChemBase编号: 77930
• 分子式: C17H21BO2S
• 平均质量: 300.22344
• 单一同位素质量: 300.13553131
• SMILES: B1(c2ccc(cc2)Cc2cccs2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)Cc1cccs1
• InChI: InChI=1S/C17H21BO2S/c1-16(2)17(3,4)20-18(19-16)14-9-7-13(8-10-14)12-15-6-5-11-21-15/h5-11H,12H2,1-4H3
• InChIKey: OPJUSDABOPHYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[4-(thiophen-2-ylmethyl)phenyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[4-(thiophen-2-ylmethyl)phenyl]-1,3,2-dioxaborolane
• 别名: 4,4,5,5-tetramethyl-2-[4-(thien-2-ylmethyl)phenyl]-1,3,2-dioxaborolane; 4,4,5,5-Tetramethyl-2-[4-(thien-2-ylmethyl)phenyl]-1,3,2-dioxaborolane; 4-(Thien-2-ylmethyl)benzeneboronic acid, pinacol ester

登记号

• CAS号: 1007847-76-8
• MDL号: MFCD11841077
• PubChem SID: 162042771
• PubChem CID: 43811052

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8037
• LogD (pH = 7.4): 5.8037
• Log P: 5.8037
• 摩尔折射率: 82.4942 cm^3
• 极化性: 34.008137 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%