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

• ChemBase编号: 87354
• 分子式: C11H19BO2
• 平均质量: 194.07836
• 单一同位素质量: 194.14781025
• SMILES: O1B(OC(C1(C)C)(C)C)/C=C/C1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C/C1CC1
• InChI: InChI=1S/C11H19BO2/c1-10(2)11(3,4)14-12(13-10)8-7-9-5-6-9/h7-9H,5-6H2,1-4H3
• InChIKey: FCWYPDPDAZGFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[(E)-2-cyclopropylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(2-cyclopropylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[(E)-2-cyclopropylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: (E)-2-环丙基乙烯基硼酸频哪醇酯; (反式)-2-环丙基乙烯基硼酸频哪醇酯; (E)-2-Cyclopropylethene-1-boronic acid, pinacol ester; trans-2-Cyclopropylvinylboronic acid, pinacol ester; (E)-2-Cyclopropylethylene-1-boronic acid, pinacol ester; (E)-2-CYCLOPROPYLVINYLBORONIC ACID PINACOL ESTER; (E)-2-Cyclopropylvinylboronic acid pinacol ester; (trans)-2-Cyclopropylvinylboronic acid pinacol ester

登记号

• CAS号: 849061-99-0
• MDL号: MFCD07369776
• PubChem SID: 162074460; 24884004
• PubChem CID: 16217940

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3933
• LogD (pH = 7.4): 3.3933
• Log P: 3.3933
• 摩尔折射率: 52.742 cm^3
• 极化性: 22.664814 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 90-95 °C/3-4 mmHg(lit.); 90-95°C/3mm
• 闪点: 199.4 °F; 93 °C; 93°C
• 密度: 0.937; 0.937 g/mL at 25 °C(lit.)
• 折射率: 1.466; n20/D 1.466(lit.)

安全信息

• 保存注意事项: Irritant/Store under Argon
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 96%; 98%
• Empirical Formula (Hill Notation): C11H19BO2

详细说明

Sigma Aldrich - 653942

包装
1, 5 g in glass bottle