2-[(E)-2-(4-ethylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 140811
• 分子式: C16H23BO2
• 平均质量: 258.16362
• 单一同位素质量: 258.17911038
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H23BO2/c1-6-13-7-9-14(10-8-13)11-12-17-18-15(2,3)16(4,5)19-17/h7-12H,6H2,1-5H3/b12-11+
• InChIKey: WXXFAINZQODXKD-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(4-ethylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[(E)-2-(4-ethylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(E-2-(4-乙苯基)乙烯基)-4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷; E-2-(4-乙苯基)乙烯基硼酸频哪醇酯; 4-乙基-反-BETA-苯乙烯基硼酸频哪醇酯; 2-(E-2-(4-Ethylphenyl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; E-2-(4-Ethylphenyl)vinylboronic acid pinacol ester; trans-2-(4-Ethylphenyl)vinylboronic acid pinacol ester; 2-[trans-2-(4-Ethylphenyl)vinyl]-4,4,5,5-tetramethyl[1,3,2]dioxaborolane; 4-Ethyl-trans-beta-styrylboronic acid pinacol ester

登记号

• CAS号: 870717-91-2
• MDL号: MFCD08276837
• PubChem SID: 24884603; 162235051
• PubChem CID: 16218145

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4993
• LogD (pH = 7.4): 5.4993
• Log P: 5.4993
• 摩尔折射率: 75.1318 cm^3
• 极化性: 31.177116 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 46-48°C; 46-51 °C
• 闪点: >110 °C; >110°C(230°F); >230 °F

安全信息

• 德国WGK号: 3
• TSCA收录: 否

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C16H23BO2

详细说明

Sigma Aldrich - 662798

包装
1, 5 g in glass bottle