2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione compound with 5-methyl-1,3,4-thiadiazol-2-amine (1:1) | 1170986-21-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione compound with 5-methyl-1,3,4-thiadiazol-2-amine (1:1)
• CAS: 1170986-21-6
• 化学式: C₃H₅N₃S*C₆H₂Cl₂O₄
• 分子量: 324.144
• InChiKey: FMPXLNXTKHXFMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.58
• 重原子数：
  19.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  126.4
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  2-氨基-5-甲基-1,3,4-噻二唑 、 氯冉酸 以 乙腈 为溶剂， 生成 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione compound with 5-methyl-1,3,4-thiadiazol-2-amine (1:1)
  参考文献：
  名称：

  Synthesis and spectroscopic studies of charge transfer complexes between chloranilic acid and some heterocyclic amines in ethanol

  摘要：

  Charge transfer (CT) complexes formed between 2-amino-4-methoxy-6-methyl-pyrimidine (AMMP), 2-amino-4,6-dimethyl-pyrimidine (ADMP), 3-amino-pyrazole (AP), 3,5-dimethyl-pyrazole (DMP), 3-amino-5-methyl-pyrazole (AMP), 2-amino-4-methyl-thiazole (AMT), 2-amino-5-methyl-1,3,4-thiadiazole (AMTD) and 3-amino-5,6-dimethyl-1,2,4-triazine (ADMT) as electron donors with the pi-acceptor chloranilic acid (CHA) were investigated spectrophotometrically in ethanol. Minimum-maximum absorbances method has been used for estimating the formation constants of the charge transfer reactions (K-CT). It has been found that K-CT depends on the pKa of the studied donors. Job's method of continuous variation and photometric titration studies were used to detect the stoichiometric ratios of the formed complexes and they showed that 1:1 complexes were produced. The molar extinction coefficient (epsilon), oscillator strength (f), dipole moment (mu), charge transfer energy (E-CT), ionization potential (I-P) and the dissociation energy (W) of the formed complexes were estimated, they reached acceptable values suggesting the stability of the formed CT-complexes. The solid CT-complexes were synthesized and characterized by elemental analyses, (HNMR)-H-1 and FTIR spectroscopies where the formed complexes included proton and electron transfer. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.03.025