4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

• ChemBase编号: 86587
• 分子式: C16H24BNO3
• 平均质量: 289.17766
• 单一同位素质量: 289.18492403
• SMILES: N1(c2ccc(cc2)B2OC(C(O2)(C)C)(C)C)CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18/h5-8H,9-12H2,1-4H3
• InChIKey: UCPALIMHMYIZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• IUPAC传统名: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• 别名: 4-(4-吗啉基)苯硼酸频哪酯; 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?; 4-Morpholin-4-ylbenzeneboronic acid pinacol ester?; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine; 4-(4-Morpholinyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 568577-88-8
• MDL号: MFCD04112544
• PubChem SID: 162073703
• PubChem CID: 2795361

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8221993
• LogD (pH = 7.4): 3.8222
• Log P: 3.8222
• 摩尔折射率: 79.2162 cm^3
• 极化性: 32.46639 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.126

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%; 98%