2-(5-bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 98541
• 分子式: C12H14BBrF2O2
• 平均质量: 318.9501664
• 单一同位素质量: 318.02382853
• SMILES: O1C(C(OB1c1cc(cc(c1F)F)Br)(C)C)(C)C
• Canonical SMILES: Brc1cc(B2OC(C(O2)(C)C)(C)C)c(c(c1)F)F
• InChI: InChI=1S/C12H14BBrF2O2/c1-11(2)12(3,4)18-13(17-11)8-5-7(14)6-9(15)10(8)16/h5-6H,1-4H3
• InChIKey: PFZXDLSNBLEISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(5-bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(5-Bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(5-Bromo-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 5-Bromo-2,3-difluorobenzeneboronic acid, pinacol ester 96%

登记号

• CAS号: 1073339-12-4
• PubChem SID: 162105231
• PubChem CID: 45933680

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9712
• LogD (pH = 7.4): 4.9712
• Log P: 4.9712
• 摩尔折射率: 63.7687 cm^3
• 极化性: 26.32477 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Keep Cold

产品相关信息

• 纯度: 95+%