4-methyl-2-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole

• ChemBase编号: 101119
• 分子式: C16H20BNO3
• 平均质量: 285.1459
• 单一同位素质量: 285.15362391
• SMILES: c1(B2OC(C(O2)(C)C)(C)C)oc(nc1C)c1ccccc1
• Canonical SMILES: Cc1nc(oc1B1OC(C(O1)(C)C)(C)C)c1ccccc1
• InChI: InChI=1S/C16H20BNO3/c1-11-13(17-20-15(2,3)16(4,5)21-17)19-14(18-11)12-9-7-6-8-10-12/h6-10H,1-5H3
• InChIKey: GDUNQSMSAKRSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• IUPAC传统名: 4-methyl-2-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• 别名: 4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole

登记号

• CAS号: 1034566-03-4
• MDL号: MFCD11109321
• PubChem SID: 162089143
• PubChem CID: 43811030

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0927
• LogD (pH = 7.4): 4.0927
• Log P: 4.0927
• 摩尔折射率: 85.3689 cm^3
• 极化性: 32.03234 Å^3
• 极化表面积: 44.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%