(NZ)-N-oxido-N-(phenylmethylidene)anilinium

• ChemBase编号: 301842
• 分子式: C13H11NO
• 平均质量: 197.23254
• 单一同位素质量: 197.08406398
• SMILES: c1ccc(cc1)/C=[N+](/c1ccccc1)\[O-]
• Canonical SMILES: [O-]/[N+](=C\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C13H11NO/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H/b14-11-
• InChIKey: ZEAUJQWDPKRESH-KAMYIIQDSA-N

名称和登记号

名称

• IUPAC标准名: (NZ)-N-oxido-N-(phenylmethylidene)anilinium
• IUPAC传统名: (NZ)-N-oxido-N-(phenylmethylidene)anilinium
• 别名: N-α-二苯硝酮; N,alpha-Diphenyl nitrone

登记号

• CAS号: 1137-96-8
• EC号: 214-509-2
• MDL号: MFCD00013895
• Beilstein号: 608470

理论计算性质

• Acid pKa: 5.1158533
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.036586
• LogD (pH = 7.4): 2.1827745
• Log P: 0.16140366
• 摩尔折射率: 71.2312 cm^3
• 极化性: 23.031357 Å^3
• 极化表面积: 26.07 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

• 熔点: 113-114°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 97%

参考文献

• For an example of 1,3-dipolar cycloaddition with an alkene to give an isoxazolidine, see: Org. Synth. Coll., 5, 1124 (1973):
  
• Similarly, regioselective addition to propiolic esters or alkynyl ketones gives isoxazolines: Tetrahedron, 44, 1247 (1988). The regioselectivity of 1,3-dipolar additions of nitrones with electron-deficient alkenes has been studied: J. Org. Chem., 49, 276 (1984).
• Reviews: 1,3-Dipolar cycloadditions of nitrones: Synthesis, 205 (1975); The [3+2] nitrone-olefin cycloaddition reaction: Org. React., 36, 1 (1988); Synthetic applications of nitrones: Org. Prep. Proced. Int., 17, 25 (1985).