4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane; ethenimine; nitrosoethane

• ChemBase编号: 298218
• 分子式: C17H27BN2O3
• 平均质量: 318.21888
• 单一同位素质量: 318.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C.CCN=O.C=C=N
• Canonical SMILES: Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C.O=NCC.C=C=N
• InChI: InChI=1S/C13H19BO2.C2H5NO.C2H3N/c1-10-6-8-11(9-7-10)14-15-12(2,3)13(4,5)16-14;1-2-3-4;1-2-3/h6-9H,1-5H3;2H2,1H3;3H,1H2
• InChIKey: YJPNMILMMOEKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane; ethenimine; nitrosoethane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane; ethenimine; nitrosoethane
• 别名: 4-(3-二乙基酰脲)苯硼酸频哪酯; 1,1-Diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-Diethylureido)benzeneboronic acid pinacol ester

登记号

• CAS号: 874290-94-5
• MDL号: MFCD08689494
• PubChem SID: 180683749
• PubChem CID: 73995405

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3676
• LogD (pH = 7.4): 4.3676
• Log P: 4.3676
• 摩尔折射率: 60.7543 cm^3
• 极化性: 25.781185 Å^3
• 极化表面积: 18.46 Å^2

分子性质

理化性质

• 熔点: 184-186°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 98%