4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane

• ChemBase编号: 74834
• 分子式: C17H32B2O4
• 平均质量: 322.05558
• 单一同位素质量: 322.2486703
• SMILES: B1(/C(=C\B2OC(C)(C)C(O2)(C)C)/CCC)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CCC/C(=C/B1OC(C(O1)(C)C)(C)C)/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H32B2O4/c1-10-11-13(19-22-16(6,7)17(8,9)23-19)12-18-20-14(2,3)15(4,5)21-18/h12H,10-11H2,1-9H3
• InChIKey: MXQDNQSRLNMUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(1E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-1-yl]-1,3,2-dioxaborolane
• 别名: (E)-1-戊烯-1,2-二硼酸双(频那醇)酯; 1-cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentene; 1-cis-1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxoboralan-2-yl)pentene; (E)-1-Pentene-1,2-diboronic acid bis(pinacol) ester

登记号

• CAS号: 307531-75-5
• MDL号: MFCD03093909; MFCD03453052
• PubChem SID: 162039752
• PubChem CID: 5708400

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0663
• LogD (pH = 7.4): 5.0663
• Log P: 5.0663
• 摩尔折射率: 84.1631 cm^3
• 极化性: 37.08169 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 301-303°C
• 沸点: 301-303°C
• 闪点: 76°C; 76°C(168°F)
• 密度: 0.954
• 折射率: 1.455; 1.4550

安全信息

• 保存注意事项: Irritant
• TSCA收录: 否
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A

产品相关信息

• 纯度: 98%