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

• ChemBase编号: 32868
• 分子式: C12H16BFO2
• 平均质量: 222.0636432
• 单一同位素质量: 222.12273837
• SMILES: c1(ccc(cc1)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C12H16BFO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3
• InChIKey: SBWKQMCGTSWDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 4-Fluorophenylboronic acid pinacol ester; 2-(4-Fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Fluorobenzeneboronic acid, pinacol ester; 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)FLUOROBENZENE

登记号

• CAS号: 214360-58-4
• MDL号: MFCD03453665
• PubChem SID: 160996175
• PubChem CID: 2760593

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0399
• LogD (pH = 7.4): 4.0399
• Log P: 4.0399
• 摩尔折射率: 55.9295 cm^3
• 极化性: 23.651464 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; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%