m-cyanobenzaldiacetate | 221226-95-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: m-cyanobenzaldiacetate
• 英文别名: m-cyanobenzylidene diacetate；[acetyloxy-(3-cyanophenyl)methyl] acetate
• CAS: 221226-95-5
• 化学式: C₁₂H₁₁NO₄
• 分子量: 233.224
• InChiKey: JPSTYAJSHIGQSV-UHFFFAOYSA-N

物化性质

• 沸点：
  346.6±32.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  76.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  m-cyanobenzaldiacetate 在 sodium tetrahydroborate 、 水 、 diborane(6) 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 3-氨甲基苯甲醇
  参考文献：
  名称：

  Protonation susceptibility and fragmentation capability of functional groups in chemical ionization mass spectrometry of simple bifunctional compounds. Semi-quantitative interpretation of spectra

  摘要：

  AbstractPositive‐ion, methane‐mediated chemical ionization mass spectra were measured for simple bifunctional aromatic compounds of the type m‐XCH2C6H4CH2Y, where X = NH2 and N(CH3)2, and Y = OH and OCH3. Essentially only three peaks of ions, [MH]+, [MH – XH]+ and [MH – YH]+, have appeared for each compound. Since the two functional groups XCH2– and YCH2– do not interact with each other after protonation or after fragmentation, they are assumed to be protonated and to undergo fragmentations independently. The relative protonation susceptibility and fraction of fragmenting [MH]+ can be estimated for each functional group in these compounds. A semi‐quantitative interpretation of the observed spectra is presented.

  DOI：

  10.1002/oms.1210280203
• 作为产物：
  描述：

  乙酸酐 、 间甲基苯腈 在 chromium(VI) oxide 、 溶剂黄146 作用下， 生成 m-cyanobenzaldiacetate
  参考文献：
  名称：

  Protonation susceptibility and fragmentation capability of functional groups in chemical ionization mass spectrometry of simple bifunctional compounds. Semi-quantitative interpretation of spectra

  摘要：

  AbstractPositive‐ion, methane‐mediated chemical ionization mass spectra were measured for simple bifunctional aromatic compounds of the type m‐XCH2C6H4CH2Y, where X = NH2 and N(CH3)2, and Y = OH and OCH3. Essentially only three peaks of ions, [MH]+, [MH – XH]+ and [MH – YH]+, have appeared for each compound. Since the two functional groups XCH2– and YCH2– do not interact with each other after protonation or after fragmentation, they are assumed to be protonated and to undergo fragmentations independently. The relative protonation susceptibility and fraction of fragmenting [MH]+ can be estimated for each functional group in these compounds. A semi‐quantitative interpretation of the observed spectra is presented.

  DOI：

  10.1002/oms.1210280203