4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl N-benzylcarboximidate

• ChemBase编号: 296591
• 分子式: C20H24BNO3
• 平均质量: 337.22046
• 单一同位素质量: 337.18492403
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)O/C=N/Cc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)O/C=N/Cc1ccccc1
• InChI: InChI=1S/C20H24BNO3/c1-19(2)20(3,4)25-21(24-19)17-10-12-18(13-11-17)23-15-22-14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3
• InChIKey: COVJZOTYCUHDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl N-benzylcarboximidate
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl N-benzylcarboximidate
• 别名: 4-(苯甲基氨酰基)苯硼酸频哪酯; 4-(Benzylaminocarbonyl)phenylboronic acid pinacol ester; N-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4-(Benzylaminocarbonyl)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD09266184
• PubChem SID: 180682122
• PubChem CID: 73995108

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.491742
• LogD (pH = 7.4): 5.4924903
• Log P: 5.4925
• 摩尔折射率: 93.9214 cm^3
• 极化性: 38.685337 Å^3
• 极化表面积: 40.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 109-113°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 97%