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

• ChemBase编号: 75481
• 分子式: C13H17BBrClO2
• 平均质量: 331.44088
• 单一同位素质量: 330.01934986
• SMILES: O1B(c2ccc(cc2CBr)Cl)OC(C1(C)C)(C)C
• Canonical SMILES: BrCc1cc(Cl)ccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BBrClO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(16)7-9(11)8-15/h5-7H,8H2,1-4H3
• InChIKey: SKRIXHSLRIIJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(bromomethyl)-4-chlorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[2-(bromomethyl)-4-chlorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(2-(Bromomethyl)-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[2-(Bromomethyl)-4-chlorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(Bromomethyl)-4-chlorobenzeneboronic acid, pinacol ester 95%

登记号

• CAS号: 957034-64-9
• MDL号: MFCD09475815
• PubChem SID: 162040399
• PubChem CID: 44118563

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0931
• LogD (pH = 7.4): 5.0931
• Log P: 5.0931
• 摩尔折射率: 73.3683 cm^3
• 极化性: 30.396538 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: false

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%