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

• ChemBase编号: 64073
• 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)c1cc(CBr)ccc1
• Canonical SMILES: BrCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,9H2,1-4H3
• InChIKey: WUIYGXGXVOHAFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 214360-74-4; 143805-78-1
• MDL号: MFCD02183481
• PubChem SID: 162029812
• PubChem CID: 2773283

理论计算性质

• 极化性: 28.455893 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
• 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

分子性质

理化性质

• 熔点: 90 - 92°C; 93-98 °C
• 疏水性(logP): 4.452

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

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

详细说明

Sigma Aldrich - 718505

包装
1, 5 g in glass bottle