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

• ChemBase编号: 88875
• 分子式: C14H19BO2
• 平均质量: 230.11046
• 单一同位素质量: 230.14781025
• SMILES: B1(C(=C)c2ccccc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: C=C(c1ccccc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO2/c1-11(12-9-7-6-8-10-12)15-16-13(2,3)14(4,5)17-15/h6-10H,1H2,2-5H3
• InChIKey: RMGBWPMWUZSIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(1-phenylethenyl)-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(1-phenylethenyl)-1,3,2-dioxaborolane
• 别名: 2-(1-苯乙烯基)-4,4,5,5-四甲基-(1,3,2)二氧杂戊硼烷; 2-(1-苯基乙烯基)-4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷; 1-苯基乙烯基硼酸频哪醇酯; 1-苯基乙烯基硼酸频哪酯; 2-(1-Phenylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-Phenylvinylboronic acid, pinacol ester 96%; 2-(1-Phenylvinyl)-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane; 1-Phenylvinylboronic acid pinacol ester; 1-PHENYLVINYLBORONIC ACID PINACOL ESTER

登记号

• CAS号: 143825-84-7
• MDL号: MFCD06659923
• PubChem SID: 162075773; 24884405
• PubChem CID: 11031671

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7982
• LogD (pH = 7.4): 3.7982
• Log P: 3.7982
• 摩尔折射率: 65.3108 cm^3
• 极化性: 27.561699 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

• 熔点: 40-42°C; 42-49 °C; 42-49°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C14H19BO2

详细说明

Sigma Aldrich - 659193

包装
1 g in glass bottle