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

• ChemBase编号: 140607
• 分子式: C11H18BClO2
• 平均质量: 228.52342
• 单一同位素质量: 228.1088379
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#CCCCCl
• Canonical SMILES: ClCCCC#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H18BClO2/c1-10(2)11(3,4)15-12(14-10)8-6-5-7-9-13/h5,7,9H2,1-4H3
• InChIKey: QHWSHBYUQAXFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloropent-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(5-chloropent-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(5-氯戊-1-炔基)硼酸频哪醇酯; 2-(5-氯戊-1-炔基)-4,4,5,5-四甲基-(1,3,2)二氧杂环硼戊烷; 5-氯-1-戊炔基-1-硼酸频哪醇酯; 2-(5-Chloropent-1-ynyl)-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane; 2-(5-Chloropent-1-ynyl)boronic acid pinacol ester; 5-Chloro-1-pentynyl-1-boronic acid pinacol ester

登记号

• MDL号: MFCD09038441
• PubChem SID: 24884861; 162234849
• PubChem CID: 14927833

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.88
• LogD (pH = 7.4): 3.88
• Log P: 3.88
• 摩尔折射率: 56.9043 cm^3
• 极化性: 24.353619 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 110 °C; 230 °F
• 密度: 1.0422 g/mL at 25 °C
• 折射率: n20/D 1.4719

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C11H18BClO2

详细说明

Sigma Aldrich - 676640

包装
1, 5 g in glass bottle