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

• ChemBase编号: 87867
• 分子式: C14H20BBrO3
• 平均质量: 327.0218
• 单一同位素质量: 326.0688869
• SMILES: O1B(c2ccc(cc2)OCCBr)OC(C1(C)C)(C)C
• Canonical SMILES: BrCCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BBrO3/c1-13(2)14(3,4)19-15(18-13)11-5-7-12(8-6-11)17-10-9-16/h5-8H,9-10H2,1-4H3
• InChIKey: NTTOMYNPPZBRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[4-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 4-(2-溴乙氧基)苯硼酸频哪酯; 2-(4-(2-Bromoethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(2-Bromoethoxy)phenylboronic acid pinacol ester; 4-(2-Bromoethoxy)benzeneboronic acid pinacol ester; 2-[4-(2-Bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(2-Bromoethoxy)benzeneboronic acid, pinacol ester 98%

登记号

• CAS号: 913836-27-8
• MDL号: MFCD09027285
• PubChem SID: 162074907
• PubChem CID: 44119155

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4146
• LogD (pH = 7.4): 4.4146
• Log P: 4.4146
• 摩尔折射率: 74.5031 cm^3
• 极化性: 31.007595 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 90-92°C; 90-92°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• TSCA收录: 否

产品相关信息

• 纯度: 98%