(E)-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol | 1417182-57-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: (E)-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol
• CAS: 1417182-57-0
• 化学式: C₁₇H₁₉NO₃
• 分子量: 285.343
• InChiKey: ATTIHJINTHZSBH-LDADJPATSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.94
• 重原子数：
  21.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  51.05
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (E)-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol 在 盐酸 作用下， 以 水 为溶剂， 以90%的产率得到
  参考文献：
  名称：

  Synthesis of (E)-4-ethoxyphenyliminomethylaryls and their hydrochlorides

  摘要：

  Condensation of p-phenetidine with the substituted aromatic benzaldehydes in methanol results in (E)-4-methylethoxyphenyliminoaryl derivatives. The latter react with gaseous hydrogen chloride in diethyl ether to form 4-ethoxymethylphenyliminoaryl hydrochlorides.

  DOI：

  10.1134/s1070363212110175
• 作为产物：
  描述：

  乙基香兰素 、 对乙氧基苯胺 以 甲醇 为溶剂， 以90%的产率得到(E)-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol
  参考文献：
  名称：

  Synthesis of (E)-4-ethoxyphenyliminomethylaryls and their hydrochlorides

  摘要：

  Condensation of p-phenetidine with the substituted aromatic benzaldehydes in methanol results in (E)-4-methylethoxyphenyliminoaryl derivatives. The latter react with gaseous hydrogen chloride in diethyl ether to form 4-ethoxymethylphenyliminoaryl hydrochlorides.

  DOI：

  10.1134/s1070363212110175

文献信息

• Synthesis, molecular structure, spectroscopic and theoretical studies on E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol
  作者：Celal Tuğrul Zeyrek、Gökhan Alpaslan、Hamit Alyar、Mustafa Yıldız、Nefise Dilek、Hüseyin Ünver

  DOI：10.1016/j.molstruc.2015.02.001

  日期：2015.5

  Synthesis, crystallographic characterization, spectroscopic (FT-IR) and density functional modelling studies of a new Schiff base E-2-ethoxy-4-[(4-ethoxyphenylimino)methyllphenol C17H19NO3 have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree Fock (HF) and density functional theory (DFT), B3LYP and B1B95 functional with the 6-311++G(d,p) basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP), natural bond orbital (HBO), nonlinear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT calculations. The electronic properties of the title compound in solvent media were also examined using the DFT calculations. The potential energy surface (PES) scans about important torsion angles are performed by using B3LYP/6-311++G (d,p) level of theoretical approximation for the compound. The experimental (FT-IR) and calculated vibrational frequencies (using DFf calculations) of the title compound have been compared. The predicted NLO properties of the compound which calculated by the B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets are greater than ones urea. The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K. (C) 2015 Elsevier B.V. All rights reserved.