2,2',2''-(2,4,6-trihydroxybenzene-1,3,5-triyl)triacetic acid | 1187398-48-6

• 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: 2,2',2''-(2,4,6-trihydroxybenzene-1,3,5-triyl)triacetic acid
• 英文别名: 2-[3,5-Bis(carboxymethyl)-2,4,6-trihydroxyphenyl]acetic acid；2-[3,5-bis(carboxymethyl)-2,4,6-trihydroxyphenyl]acetic acid
• CAS: 1187398-48-6
• 化学式: C₁₂H₁₂O₉
• 分子量: 300.222
• InChiKey: UQAULTHOHFKDFL-UHFFFAOYSA-N

物化性质

• 沸点：
  712.4±60.0 °C(Predicted)
• 密度：
  1.797±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  173
• 氢给体数：
  6
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2,2',2''-(2,4,6-trihydroxybenzene-1,3,5-triyl)triacetic acid 在 PPA 作用下， 反应 16.0h， 以46%的产率得到benzotrifuranone
  参考文献：
  名称：

  Benzotrifuranone: Synthesis, Structure, and Access to Polycyclic Heteroaromatics

  摘要：

  Functionalized benzotrifurans can be accessed in one efficient acylation step from previously unreported benzotrifuranone. DFT calculations have confirmed the aromaticity of the heteroaromatic system and determined its electronic structure that is relevant to applications in materials and supramolecular chemistry.

  DOI：

  10.1021/ol901631n
• 作为产物：
  描述：

  2-(4-hydroxy-2,6-dioxo-2,3,5,6-tetrahydrobenzofuro[6,5-b]furan-8-yl)acetic acid 在 水 、 sodium hydroxide 、 盐酸 作用下， 以 水 为溶剂， 反应 3.0h， 生成 2,2',2''-(2,4,6-trihydroxybenzene-1,3,5-triyl)triacetic acid
  参考文献：
  名称：

  Benzotrifuranone: Synthesis, Structure, and Access to Polycyclic Heteroaromatics

  摘要：

  Functionalized benzotrifurans can be accessed in one efficient acylation step from previously unreported benzotrifuranone. DFT calculations have confirmed the aromaticity of the heteroaromatic system and determined its electronic structure that is relevant to applications in materials and supramolecular chemistry.

  DOI：

  10.1021/ol901631n

文献信息

• Benzotrifuranone: Synthesis, Structure, and Access to Polycyclic Heteroaromatics
  作者：Yan Li、Andrew J. Lampkins、Matthew B. Baker、Bobby G. Sumpter、Jingsong Huang、Khalil A. Abboud、Ronald K. Castellano

  DOI：10.1021/ol901631n

  日期：2009.10.1

  Functionalized benzotrifurans can be accessed in one efficient acylation step from previously unreported benzotrifuranone. DFT calculations have confirmed the aromaticity of the heteroaromatic system and determined its electronic structure that is relevant to applications in materials and supramolecular chemistry.