2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate
• 英文别名: [2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
• 化学式: C₁₅H₁₀Cl₂O₃
• 分子量: 309.149
• InChiKey: HGSLURSUZKFJKZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2'-溴-4-氯苯乙酮 、 2-氯苯甲酸 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate
  参考文献：
  名称：

  Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: A comparative DFT study

  摘要：

  2-(4-Chlorophenyl)-2-oxoethyl 2-chlorobenzoate has been synthesized, its structural and vibrational properties have been reported using FT-IR and single-crystal X-ray diffraction (XRD) studies. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the synthesized compound (C15H10Cl2O3) have been examined by means of Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable conformational investigation and vibrational assignments have been made by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Calculations are performed with two possible conformations. The title compound crystallizes in ortho-rhombic space group Pbca with the unit cell dimensions a = 12.312(5) angstrom, b = 8.103(3)angstrom, c= 27.565(11) angstrom, V= 2750.0(19) angstrom(3). B3LYP method provides satisfactory evidence for the prediction of vibrational wavenumbers and structural parameters. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2014.01.063

文献信息

• Srinivasan, C.; Shunmugasundaram, A.; Roja, M., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1984, vol. 23, # 6, p. 555 - 557
  作者：Srinivasan, C.、Shunmugasundaram, A.、Roja, M.、Arumugam, N.

  DOI：——

  日期：——