ethyl 3-(2-formylphenoxy)propionate | 946689-66-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: ethyl 3-(2-formylphenoxy)propionate
• 英文别名: Ethyl 3-(2-formylphenoxy)propanoate
• CAS: 946689-66-3
• 化学式: C₁₂H₁₄O₄
• 分子量: 222.241
• InChiKey: OBURVQXQUVPCBQ-UHFFFAOYSA-N

物化性质

• 沸点：
  355.7±22.0 °C(Predicted)
• 密度：
  1.141±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  吲哚 、 ethyl 3-(2-formylphenoxy)propionate 在 dipotassium bis(oxalato)oxotitanate(IV) dihydrate 作用下， 以 neat (no solvent) 为溶剂， 反应 0.67h， 以85%的产率得到ethyl 3-[2-{bis(1H-indol-3-yl)methyl}phenoxy]propionate
  参考文献：
  名称：

  Syntheses of phenoxyalkyl esters of 3,3′-bis(indolyl)methanes and studies on their molecular properties from single crystal XRD and DFT techniques

  摘要：

  An efficient solvent-free synthesis of phenoxyalkyl esters of bis(indolyl)methanes (BIMs) from indole and formylphenoxyalkyl esters using potassium titanyl oxalate and the molecular properties of these BIMs using OFT method are described here. Structure optimization of BIMs have been carried out using Gaussian program with B3LYP/3-21G(d) basis set. The structures were fully optimized without any geometrical constraints. Coordinates found in crystallographic study were used as input to the Gaussian. The results depict that the geometry of BIMs (3b, 3f, and 3g) are almost same as were observed from crystallography, while the geometry of the substituents are slightly varied. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.04.024
• 作为产物：
  描述：

  乙醇 、 3-(2-formylphenoxy)propanoic acid 在 aluminum potassium sulfate dodecahydrate 作用下， 以 neat (no solvent) 为溶剂， 反应 12.0h， 以92%的产率得到ethyl 3-(2-formylphenoxy)propionate
  参考文献：
  名称：

  Shunmugadhas, Ganesan; Kumar, Suresh; Kumaresan, Sudalaiandi, Journal of Chemical Sciences, 2012, vol. 124, # 4, p. 857 - 863,7

  摘要：

  DOI：

文献信息

• Shunmugadhas, Ganesan; Kumar, Suresh; Kumaresan, Sudalaiandi, Journal of Chemical Sciences, 2012, vol. 124, # 4, p. 857 - 863,7
  作者：Shunmugadhas, Ganesan、Kumar, Suresh、Kumaresan, Sudalaiandi

  DOI：——

  日期：——
• Syntheses of phenoxyalkyl esters of 3,3′-bis(indolyl)methanes and studies on their molecular properties from single crystal XRD and DFT techniques
  作者：G.S. Suresh Kumar、A. Antony Muthu Prabu、S. Jegan Jenniefer、N. Bhuvanesh、P. Thomas Muthiah、S. Kumaresan

  DOI：10.1016/j.molstruc.2013.04.024

  日期：2013.9

  An efficient solvent-free synthesis of phenoxyalkyl esters of bis(indolyl)methanes (BIMs) from indole and formylphenoxyalkyl esters using potassium titanyl oxalate and the molecular properties of these BIMs using OFT method are described here. Structure optimization of BIMs have been carried out using Gaussian program with B3LYP/3-21G(d) basis set. The structures were fully optimized without any geometrical constraints. Coordinates found in crystallographic study were used as input to the Gaussian. The results depict that the geometry of BIMs (3b, 3f, and 3g) are almost same as were observed from crystallography, while the geometry of the substituents are slightly varied. (C) 2013 Elsevier B.V. All rights reserved.