(3,5-Bis-bromomethyl-phenoxy)-acetic acid ethyl ester | 802908-24-3

• 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: (3,5-Bis-bromomethyl-phenoxy)-acetic acid ethyl ester
• 英文别名: Ethyl 2-[3,5-bis(bromomethyl)phenoxy]acetate；ethyl 2-[3,5-bis(bromomethyl)phenoxy]acetate
• CAS: 802908-24-3
• 化学式: C₁₂H₁₄Br₂O₃
• 分子量: 366.049
• InChiKey: GBZWYPZBMYYECG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (3,5-Bis-bromomethyl-phenoxy)-acetic acid ethyl ester 在 lithium hydroxide 、 potassium carbonate 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 生成 (3,5-Bis-cyclohexylsulfanylmethyl-phenoxy)-acetic acid
  参考文献：
  名称：

  Experimental design and the optimization of a polymer supported palladium complex for use in the Heck reaction

  摘要：

  Optimization of the Heck reaction of 4-bromoacetophenone with styrene by a polymer supported, sulfur-containing palladacycle, varying 6 factors at a total of 28 different levels, corresponding to 5760 different possibilities was undertaken. Conversion improved from 34%, with large observable leaching to 88% with no leaching. This was accomplished using a Design of Experiments approach facilitated by the Statistical Design Package, MODDE 7.0(TM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.09.016
• 作为产物：
  描述：

  [3,5-Bis-(tetrahydro-pyran-2-yloxymethyl)-phenoxy]-acetic acid ethyl ester 在 对甲苯磺酸 、 三乙胺 、 lithium bromide 作用下， 以 乙醇 、 二氯甲烷 、 丙酮 为溶剂， 反应 54.83h， 生成 (3,5-Bis-bromomethyl-phenoxy)-acetic acid ethyl ester
  参考文献：
  名称：

  Experimental design and the optimization of a polymer supported palladium complex for use in the Heck reaction

  摘要：

  Optimization of the Heck reaction of 4-bromoacetophenone with styrene by a polymer supported, sulfur-containing palladacycle, varying 6 factors at a total of 28 different levels, corresponding to 5760 different possibilities was undertaken. Conversion improved from 34%, with large observable leaching to 88% with no leaching. This was accomplished using a Design of Experiments approach facilitated by the Statistical Design Package, MODDE 7.0(TM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.09.016

文献信息

• Experimental design and the optimization of a polymer supported palladium complex for use in the Heck reaction
  作者：Catherine Anne McNamara、Frank King、Mark Bradley

  DOI：10.1016/j.tetlet.2004.09.016

  日期：2004.10

  Optimization of the Heck reaction of 4-bromoacetophenone with styrene by a polymer supported, sulfur-containing palladacycle, varying 6 factors at a total of 28 different levels, corresponding to 5760 different possibilities was undertaken. Conversion improved from 34%, with large observable leaching to 88% with no leaching. This was accomplished using a Design of Experiments approach facilitated by the Statistical Design Package, MODDE 7.0(TM). (C) 2004 Elsevier Ltd. All rights reserved.