3,4,5,6-四氯-N-十二烷基邻苯二甲酰亚胺 | 1571-20-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 中文名称: 3,4,5,6-四氯-N-十二烷基邻苯二甲酰亚胺
• 英文名称: 4,5,6,7-tetrachloro-N-dodecylphthalimide
• 英文别名: N-n-dodecyltetrachlorophthalimide；4,5,6,7-tetrachloro-2-dodecylisoindoline-1,3-dione；2-Dodecyl-tetrachlor-phthalamid；3,4,5,6-tetrachloro-N-dodecylphthalimide；1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-dodecyl-；4,5,6,7-tetrachloro-2-dodecylisoindole-1,3-dione
• CAS: 1571-20-6
• 化学式: C₂₀H₂₅Cl₄NO₂
• 分子量: 453.236
• InChiKey: PVGSRFBCZFJQFT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  27
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  37.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2925190090

反应信息

• 作为产物：
  描述：

  十二烷基伯胺 、 四氯苯二甲酸酐 以 甲苯 为溶剂， 反应 12.0h， 以90%的产率得到3,4,5,6-四氯-N-十二烷基邻苯二甲酰亚胺
  参考文献：
  名称：

  正十二烷基取代四氯邻苯二甲酰亚胺的重结晶溶剂依赖性弹性/塑性柔韧性

  摘要：

  长烷基链有机分子 4,5,6,7-tetrachlor-2-dodecylisoindoline-1,3-dione ( 1 ) 在二氯甲烷 ( 1 DCM )中结晶成针状晶体或在四氢呋喃 ( 1 THF ) 取决于重结晶溶剂。X射线晶体学分析揭示了分子的烷基链，它们的组装方式不同，前者响应柔性可弯曲和弹性变形，后者在外部机械应力下成为永久性塑料。弹性模量（E）和硬度（H) 表明柔顺和柔软的性质，反映了它们在晶体中的弱相互作用，从纳米压痕测试中量化。

  DOI：

  10.1039/d2cc00663d

文献信息

• Spectroscopic properties of N-n-butyltetrachlorophthalimide and supramolecular interactions in its crystals
  作者：Teresa Borowiak、Irena Wolska、Bogumił Brycki、Andrzej Zieliński、Iwona Kowalczyk

  DOI：10.1016/j.molstruc.2006.10.002

  日期：2007.5

  A number of N-n-alkyltetrachlorophthalimides has been synthesized and N-n-butyltetrachlorophthalimide has been characterized by X-ray diffraction, FT-IR and NMR spectroscopy. Also B3LYP and DFT calculations have been carried out. The optimized bond lengths, bond angles and torsion angles calculated by B3LYP/6-31G(d,p) approach have been compared with the X-ray data. The screening constants for 13 C and 1 H atoms have been calculated by the GIAO/B3LYP/6-31 G(d,p) approach and analyzed. Linear correlations between the experimental 1(H) and C-13 chemical shifts and the computed screening constants have been obtained which confirm the optimized geometry. In the supramolecular structure halogen bonds and intermolecular Cl...Cl interactions have been found as the main driving force which connects molecules into centrosymmetric tapes and planar sheets. (c) 2006 Elsevier B.V. All rights reserved.
• US4204428A
  申请人：——

  公开号：US4204428A

  公开（公告）日：1980-05-27
• US4273674A
  申请人：——

  公开号：US4273674A

  公开（公告）日：1981-06-16
• Recrystallization solvent-dependent elastic/plastic flexibility of an <i>n</i>-dodecyl-substituted tetrachlorophthalimide
  作者：Sotaro Kusumoto、Ryo Suzuki、Masaru Tachibana、Yoshihiro Sekine、Yang Kim、Shinya Hayami

  DOI：10.1039/d2cc00663d

  日期：——

  alkyl-chained organic molecule, 4,5,6,7-tetrachloro-2-dodecylisoindoline-1,3-dione (1), was crystallized into needle-like crystals in dichloromethane (1DCM) or plate-like ones in tetrahydrofuran (1THF) depending on the recrystallisation solvent. X-ray crystallography analyses revealed the alkyl chains of the molecules, in which they were assembled differently, with the former responding flexibly bendable

  长烷基链有机分子 4,5,6,7-tetrachlor-2-dodecylisoindoline-1,3-dione ( 1 ) 在二氯甲烷 ( 1 DCM )中结晶成针状晶体或在四氢呋喃 ( 1 THF ) 取决于重结晶溶剂。X射线晶体学分析揭示了分子的烷基链，它们的组装方式不同，前者响应柔性可弯曲和弹性变形，后者在外部机械应力下成为永久性塑料。弹性模量（E）和硬度（H) 表明柔顺和柔软的性质，反映了它们在晶体中的弱相互作用，从纳米压痕测试中量化。