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

• ChemBase编号: 290769
• 分子式: C13H17BBrFO2
• 平均质量: 314.9862832
• 单一同位素质量: 314.0489004
• SMILES: CC1(C)C(C)(C)OB(c2ccc(CBr)cc2F)O1
• Canonical SMILES: BrCc1ccc(c(c1)F)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)7-11(10)16/h5-7H,8H2,1-4H3
• InChIKey: QOCYLABQSVWXGE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1029439-49-3
• MDL号: MFCD18434471
• PubChem SID: 180676300
• PubChem CID: 53217331

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: 28.22554 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

• TSCA收录: 否

产品相关信息

• 纯度: 95+%; 96%