4-cyanomethylanilinium tetrafluoroborate | 1344979-79-8

• 英文名称: 4-cyanomethylanilinium tetrafluoroborate
• 英文别名: CMAni+BF4-
• CAS: 1344979-79-8
• 化学式: BF₄*C₈H₉N₂
• 分子量: 219.977
• InChiKey: LDMHEIPVHAZYFG-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  二苯并-18-冠醚-6 、 tetrabutylammonium bis(1,3-dithiole-2-thione-4,5-dithiolate)niccolate(III) 、 4-cyanomethylanilinium tetrafluoroborate 以 乙腈 为溶剂， 生成 [dibenzo[18]crown-6 4-cyanomethylanilinium][Ni(dmit)2]
  参考文献：
  名称：

  [Ni(dmit)2]− salt with flexible supramolecular cation rotator

  摘要：

  [Ni(dmit)(2)](-) salt (dmit(2)(-)2-thioxo-1,3-dithiole-4,5-dithiolate) with flexible supramolecular cation (4-cyanomethylanilinium)(dibenzo[18]crown-6) has been synthesized and investigated its structure, magnetism and rotation. The comparable large steric hindrances limit the rotation of cyanomethyl group to result in no phase transition occurred. Magnetic and potential energy calculations by OFT method were consistent with the magnetic and structure measurements. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2012.03.012