2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 37567
• 分子式: C21H22BNO4
• 平均质量: 363.21468
• 单一同位素质量: 363.16418859
• SMILES: C1(=O)N(C(=O)c2c1cccc2)Cc1ccc(B2OC(C(O2)(C)C)(C)C)cc1
• Canonical SMILES: O=C1N(Cc2ccc(cc2)B2OC(C(O2)(C)C)(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-11-9-14(10-12-15)13-23-18(24)16-7-5-6-8-17(16)19(23)25/h5-12H,13H2,1-4H3
• InChIKey: ZLSIUDAKDAXZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-(N-邻苯二甲酰亚胺甲基)苯硼酸频哪酯; 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl) benzyl]-1H-isoindole-1,3(2H)-dione; 4-(Phthalimidomethyl)benzeneboronic acid, pinacol ester 98%; N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]phthalimide; 4-(N-Phthalimidomethyl)benzeneboronic acid pinacol ester; (4-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID PINACOL ESTER

登记号

• CAS号: 138500-87-5
• MDL号: MFCD02179489
• PubChem SID: 161000874
• PubChem CID: 2773565

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2565
• LogD (pH = 7.4): 4.2565
• Log P: 4.2565
• 摩尔折射率: 98.4792 cm^3
• 极化性: 39.228764 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 155-158°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• TSCA收录: false; 否

产品相关信息

• 纯度: 95%; 98%