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

• ChemBase编号: 94355
• 分子式: C13H17BBrFO2
• 平均质量: 314.9862832
• 单一同位素质量: 314.0489004
• SMILES: Fc1cc(c(cc1)B1OC(C(O1)(C)C)(C)C)CBr
• Canonical SMILES: BrCc1cc(F)ccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BBrFO2/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: SFRDMJLPJZYEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(bromomethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[2-(bromomethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-溴甲基-4-氟苯硼酸频哪酯; 2-Bromomethyl-4-fluorophenylboronic acid pinacol ester; 2-Bromomethyl-4-fluorobenzeneboronic acid pinacol ester; 2-BROMOMETHYL-4-FLUOROPHENYLBORONIC ACID PINACOL ESTER; 2-(Bromomethyl)-4-fluorobenzeneboronic acid, pinacol ester 95%

登记号

• CAS号: 850567-57-6
• MDL号: MFCD06659927
• PubChem SID: 162081009
• PubChem CID: 44717313

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7146
• LogD (pH = 7.4): 4.7146
• Log P: 4.7146
• 摩尔折射率: 68.7799 cm^3
• 极化性: 28.223335 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: 47-48°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: 95%; 98%