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

• ChemBase编号: 99659
• 分子式: C13H17BBrFO2
• 平均质量: 314.9862832
• 单一同位素质量: 314.0489004
• SMILES: B1(c2cc(c(cc2)CBr)F)OC(C)(C)C(O1)(C)C
• Canonical SMILES: BrCc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BBrFO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-15)11(16)7-10/h5-7H,8H2,1-4H3
• InChIKey: OOTPRFIHAFABSN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1150271-74-1
• PubChem SID: 162085922
• PubChem CID: 46739422

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: 28.223732 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

安全信息

• 保存注意事项: Irritant/Store under Argon

产品相关信息

• 纯度: 95+%