N-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}aniline

• ChemBase编号: 296566
• 分子式: C19H24BNO2
• 平均质量: 309.21036
• 单一同位素质量: 309.19000941
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)CNc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)CNc1ccccc1
• InChI: InChI=1S/C19H24BNO2/c1-18(2)19(3,4)23-20(22-18)16-10-8-9-15(13-16)14-21-17-11-6-5-7-12-17/h5-13,21H,14H2,1-4H3
• InChIKey: FMCOCBRSLHQLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}aniline
• IUPAC传统名: N-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}aniline
• 别名: 3-(苯基氨甲基)苯硼酸频哪酯; 3-(Phenylaminomethyl)phenylboronic acid pinacol ester; N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)]benzyl]aniline; 3-(Phenylaminomethyl)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD09266198
• PubChem SID: 180682097
• PubChem CID: 46739047

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2396398
• LogD (pH = 7.4): 5.2507563
• Log P: 5.2509
• 摩尔折射率: 90.5195 cm^3
• 极化性: 36.60833 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 112-115°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 97%