| 1160357-95-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1160357-95-8
• 化学式: C₁₈H₁₄N₂O₂S
• 分子量: 322.387
• InChiKey: XEYKQMVRBPLEIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.77
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  73.88
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  4-硝基邻苯二甲腈 、 thiobenzoic acid S-(3-hydroxypropyl) ester 以64%的产率得到
  参考文献：
  名称：

  Novel thiol-derivatized zinc(II) phthalocyanines

  摘要：

  Preparation and characterization of tetrasubstituted zinc(II) phthalocyanines in which sulfur is not linked to the macrocycle are reported herein for the first time. Thioacetic acid S-[3-(3,4-dicyano-phenoxy)-propyl]ester (4) was synthesized in 55% yield from 4-nitrophthalonitrile and thioacetic acid S-(3-hydroxypropyl)ester (3). Tetrasusbtituted thiol-derivatized zinc(II) phthalocyanine 5 was obtained from 4 and zinc acetate in the presence of 1,8-diazabicyclo[5.4.0]undec-7-ene in butanol. Treatment of 5 with sodium methoxide afforded phthalocyanine 6. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.02.201