4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane

• ChemBase编号: 75181
• 分子式: C13H19BO2
• 平均质量: 218.09976
• 单一同位素质量: 218.14781025
• SMILES: B1(c2ccc(cc2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO2/c1-10-6-8-11(9-7-10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3
• InChIKey: GKSSEDDAXXEPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
• 别名: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)toluene; 2-(4-Methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Methylbenzeneboronic acid, pinacol ester; 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)TOLUENE; 4,4,5,5-Tetramethyl-2-(p-tolyl)-1,3,2-dioxaborolane

登记号

• CAS号: 195062-57-8
• MDL号: MFCD03453662
• PubChem SID: 162040099
• PubChem CID: 2774016

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3676
• LogD (pH = 7.4): 4.3676
• Log P: 4.3676
• 摩尔折射率: 60.7543 cm^3
• 极化性: 25.781185 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

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 98%