2-[3,5-bis(bromomethyl)phenoxy]acetic acid | 1429749-51-8

• 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: 2-[3,5-bis(bromomethyl)phenoxy]acetic acid
• 英文别名: 2-[3,5-Bis(bromomethyl)phenoxy]acetic acid
• CAS: 1429749-51-8
• 化学式: C₁₀H₁₀Br₂O₃
• 分子量: 337.996
• InChiKey: NTJFBKUZYZLXJH-UHFFFAOYSA-N

物化性质

• 沸点：
  433.4±40.0 °C(Predicted)
• 密度：
  1.841±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-[3,5-bis(bromomethyl)phenoxy]acetic acid 在 硫脲 、 sodium hydroxide 、 盐酸 作用下， 以 乙醇 、 乙醇-D1 、 水 为溶剂， 反应 24.0h， 生成 2-(3,5-bis(mercaptomethyl)phenoxy)acetic acid
  参考文献：
  名称：

  A Selective Turn-On Fluorescent Sensor for Sulfur Mustard Simulants

  摘要：

  A fluorescent turn-on sensor for the selective and sensitive detection of sulfur mustard simulants in water that uses a metal-ion indicator displacement assay (IDA) has been devised. In this IDA approach, a sulfur mustard simulant (the analyte) is allowed to react with a dithiol (1) to form a podand (2). This podand has a strong affinity to bind with Cd2+ and displaces an indicator (4-methylesculetin, ME) from a Cd2+ indicator complex (8) to give a turn-on of fluorescence. The detection is rapid and highly selective, as we did not observe any interference from other electrophiles, even from the oxygen analogue of the mustard simulant. The protocol was successfully used for the detection of the simulant present on surfaces and in soil samples.

  DOI：

  10.1021/ja401845e
• 作为产物：
  描述：

  5-羟基间苯二甲酸 在 lithium aluminium tetrahydride 、 硫酸 、 氢溴酸 、 potassium carbonate 、 溶剂黄146 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 65.0h， 生成 2-[3,5-bis(bromomethyl)phenoxy]acetic acid
  参考文献：
  名称：

  A Selective Turn-On Fluorescent Sensor for Sulfur Mustard Simulants

  摘要：

  A fluorescent turn-on sensor for the selective and sensitive detection of sulfur mustard simulants in water that uses a metal-ion indicator displacement assay (IDA) has been devised. In this IDA approach, a sulfur mustard simulant (the analyte) is allowed to react with a dithiol (1) to form a podand (2). This podand has a strong affinity to bind with Cd2+ and displaces an indicator (4-methylesculetin, ME) from a Cd2+ indicator complex (8) to give a turn-on of fluorescence. The detection is rapid and highly selective, as we did not observe any interference from other electrophiles, even from the oxygen analogue of the mustard simulant. The protocol was successfully used for the detection of the simulant present on surfaces and in soil samples.

  DOI：

  10.1021/ja401845e