1,5-bis(chloromethyl)-2,4-dimethyl-3-nitrobenzene | 408328-49-4

• 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: 1,5-bis(chloromethyl)-2,4-dimethyl-3-nitrobenzene
• 英文别名: 1,5-Dimethyl-2,4-bis-chlormethyl-6-nitro-benzol；1,5-Bis(chloromethyl)-2,4-dimethyl-3-nitrobenzene
• CAS: 408328-49-4
• 化学式: C₁₀H₁₁Cl₂NO₂
• 分子量: 248.109
• InChiKey: IOQYOHHYZMZVKB-UHFFFAOYSA-N

物化性质

• 沸点：
  380.2±37.0 °C(Predicted)
• 密度：
  1.311±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,5-bis(chloromethyl)-2,4-dimethyl-3-nitrobenzene 在 氯化亚砜 、 palladium on activated carbon 、 氢气 、 硝酸 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 33.0h， 生成 5-amino-4,6-dimethylisophthalic acid
  参考文献：
  名称：

  Conformational control of bis-urea self-assembled supramolecular pH switchable low-molecular-weight hydrogelators

  摘要：

  DOI：

  10.24820/ark.5550190.p011.581
• 作为产物：
  描述：

  间二甲苯 在 盐酸 、 硫酸 、 硝酸 作用下， 以 氯仿 为溶剂， 生成 1,5-bis(chloromethyl)-2,4-dimethyl-3-nitrobenzene
  参考文献：
  名称：

  Two birds with one stone: Self-assembly of metal–organic coordination complexes with discrete metallamacrocycle and 1D zigzag chain based on a flexible dicarboxylate ligand

  摘要：

  To assemble metal-organic coordination complexes, a flexible dicarboxylate ligand, 2,2'-(4,6-dimethyl-5-nitro-1,3-phenylene)bis(methylene)-bis-(sulfanediyl)dibenzoic acid (H2L), has been designed and synthesized. Using the flexible ligand to assemble with copper ions, a mixture of two metal-organic complexes, Cu-2(L)(2)(py)(4). 4-dmso (1) and Cu-2(L)(2)(py)(6)center dot 3dmso.py (2), has been generated by solvothermal technology in one glass tube. Through increasing the mole fraction of pyridine, the pure phase of complex 2 was obtained. Both complexes have been characterized by single-crystal X-ray diffraction, elemental analysis, and thermogravimetric analysis. Complex 1 is a discrete rectangular macrocycle. The guest solvents of dimethyl sulfoxide molecules were trapped in the cavity of rectangular metallmacrocycle, resulting in the formation of an infinite supramolecular metal-organic nanotube through van der Waals interactions between the guests and the host molecules. In complex 2, the flexible ligand adopts a syn conformation to assemble with copper ions to form an infinite one-dimensional zigzag chain. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2012.11.019

文献信息

• Über Pyromellitsäure- und Cumidinsäure-Derivate. III. Teil
  作者：H. Hopff、A. Maggi、B. K. Manukian

  DOI：10.1002/hlca.19610440205

  日期：——

  1. The nitration of 1,4‐dimethyl‐2, 5‐bis‐chloromethyl‐benzene (I) gave the mono‐ and dinitro‐dimethyl‐bis‐chloromethyl compounds III and V, and nitration of 1,5‐dimethyl‐2,4‐bis‐chloromethyl‐benzene (II) gave the mono‐ and dinitro‐bis‐chloro‐methyl compounds IV and VI.