2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 24962
• 分子式: C13H18BBrO2
• 平均质量: 296.99582
• 单一同位素质量: 296.05832222
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,9H2,1-4H3
• InChIKey: CBUOGMOTDGNEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 4-溴甲基苯硼酸频哪酯; 2-(4-溴甲基苯基)-4,4,5,5-四甲基-[1,3,2]二氧杂硼烷; 4-溴甲基苯硼酸频哪醇酯; 4-(Bromomethyl)phenylboronic acid pinacol ester; 2-[(4-Bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(Bromomethyl)benzeneboronic acid pinacol ester; 4-(Bromomethyl)benzeneboronic acid, pinacol ester; 2-(4-Bromomethyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane; 4-Bromomethylphenylboronic acid pinacol ester; 2-(4-(Bromomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(BROMOMETHYL)BENZENEBORONIC ACID PINACOL ESTER; 2-[4-(Bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaboronate

登记号

• CAS号: 138500-85-3
• MDL号: MFCD02179493
• Beilstein号: 7921808
• PubChem SID: 160988269
• PubChem CID: 3734506

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5751
• LogD (pH = 7.4): 4.5751
• Log P: 4.5751
• 摩尔折射率: 68.5635 cm^3
• 极化性: 28.45585 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: 70-74°C; 83-85°C; 85-89 °C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C13H18BBrO2

详细说明

Sigma Aldrich - 718513

包装
1, 5 g in glass bottle