2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate | 94206-67-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate
• 英文别名: 3-methyl-benzoic acid-(4-bromo-phenacyl ester)；3-Methyl-benzoesaeure-(4-brom-phenacylester)；m-Toluylsaeure-(4-brom-phenacylester)；3-Tolylsaeure-4-brom-phenacylester；m-Toluylsaeure-p-bromphenacylester；[2-(4-bromophenyl)-2-oxoethyl] 3-methylbenzoate
• CAS: 94206-67-4
• 化学式: C₁₆H₁₃BrO₃
• 分子量: 333.181
• InChiKey: MAROPSKCYKBCIE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 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：

  2,4'-二溴苯乙酮 、 间甲基苯甲酸 在 乙醇 、 sodium carbonate 作用下， 生成 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate
  参考文献：
  名称：

  Judefind; Reid, Journal of the American Chemical Society, 1920, vol. 42, p. 1049

  摘要：

  DOI：

文献信息

• Judefind; Reid, Journal of the American Chemical Society, 1920, vol. 42, p. 1049
  作者：Judefind、Reid

  DOI：——

  日期：——
• Synthesis, spectroscopic characterization and computational studies of 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate by density functional theory
  作者：Diwaker、C.S. Chidan Kumar、Ashish Kumar、Siddegowda Chandraju、Hoong-Kun Fun、Ching Kheng Quah

  DOI：10.1016/j.molstruc.2015.03.028

  日期：2015.7

  The title compound, 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate, has been synthesized and characterized using experimental FTIR, H-1 and C-13 NMR, single crystal XRD and various theoretical methods (FTIR, NMR, electronic and band gap studies). The compound crystallizes in monoclinic space group P2(1)/c with a = 8.176 (2) A, b = 7.82 (2) A, c = 2.952 (6) A, beta = 91.330 (4) and Z = 4. The initial coordinate geometry obtained by XRD is further used to obtain the optimized ground state geometry of the investigated compound using HF and DFF/B3LYP/6-311++G(2d,2p) level of theory. Geometrical parameters, vibrational frequencies, (GIAO) H-1 and C-13 NMR chemical shifts have been calculated theoretically using the optimized ground state geometry. Apart from this, density of states of different atoms, total density of states and band gap studies have also been successfully studied using theoretical models. (C) 2015 Elsevier B.V. All rights reserved.