2-[(1E)-5-chloropent-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 142743
• 分子式: C11H20BClO2
• 平均质量: 230.5393
• 单一同位素质量: 230.12448796
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/CCCCl
• Canonical SMILES: ClCCC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H20BClO2/c1-10(2)11(3,4)15-12(14-10)8-6-5-7-9-13/h6,8H,5,7,9H2,1-4H3/b8-6+
• InChIKey: FYHBHADHHWPOFL-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1E)-5-chloropent-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[(1E)-5-chloropent-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: (E)-5-氯-1-戊烯硼酸频哪醇酯; E-2-(5-氯-戊-1-烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷; 反-5-氯-1-戊烯硼酸频哪醇酯; 反-2-(5-氯-戊-1-烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷; 反-5-氯-1-戊烯-1-基硼酸频哪醇酯; (E)-5-Chloro-1-penteneboronic acid pinacol ester; E-2-(5-Chloro-pent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-2-(5-Chloro-pent-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-5-Chloro-1-penteneboronic acid pinacol ester; trans-5-Chloro-1-penten-1-ylboronic acid pinacol ester

登记号

• CAS号: 154820-95-8
• MDL号: MFCD07784355
• PubChem SID: 162236969; 24883688
• PubChem CID: 11128132

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9627
• LogD (pH = 7.4): 3.9627
• Log P: 3.9627
• 摩尔折射率: 59.5763 cm^3
• 极化性: 25.20384 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: 1.004 g/mL at 25 °C
• 折射率: n20/D 1.4630

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C11H20BClO2

详细说明

Sigma Aldrich - 652067

包装
1, 5, 25 g in glass bottle