2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione compound with 4,6-dimethylpyrimidine (1:1) | 1250412-47-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione compound with 4,6-dimethylpyrimidine (1:1)
• CAS: 1250412-47-5
• 化学式: C₆H₂Cl₂O₄*C₆H₈N₂
• 分子量: 317.128
• InChiKey: FWJYJXMTPNDVLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.25
• 重原子数：
  20.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  100.38
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  4,6-二甲基嘧啶 、 氯冉酸 以 乙腈 为溶剂， 以41.1 mg的产率得到2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione compound with 4,6-dimethylpyrimidine (1:1)
  参考文献：
  名称：

  Dielectric response of novel one-dimensional hydrogen-bonded molecular crystal [4,6-dmpH][Hca]

  摘要：

  The frequency dependent dielectric response due to proton transfer is observed for the novel one-dimensional (1D) hydrogen-bonded co-crystal [4 6-dmpH][Hca] (4 6-dmp=4 6-dimethylpyrimidine ca=chloranilic acid) This response is only observed for an as-grown crystal in a metastable state with defects of hydrogen bonds The critical hydrogen-bond length and one-dimensionality might be deeply related to the metstable state (C) 2009 Elsevier B V All rights reserved

  DOI：

  10.1016/j.physb.2009.12.047