quinoline(borontrichloride) | 92270-10-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: quinoline(borontrichloride)
• 英文别名: Trichloro(quinolin-1-ium-1-yl)boranuide
• CAS: 92270-10-5
• 化学式: C₉H₇BCl₃N
• 分子量: 246.331
• InChiKey: SMFNOUQSNOBOHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.13
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  3.9
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  quinoline dichloro(pentamethylcyclopentadienyl)borane 以 二氯甲烷 为溶剂， 以83%的产率得到quinoline(borontrichloride)
  参考文献：
  名称：

  Jutzi, Peter; Krato, Bruno; Hursthouse, Mike, Chemische Berichte, 1987, vol. 120, p. 1091 - 1098

  摘要：

  DOI：

文献信息

• The NB vibrational frequency in complexes of aromatic azines with BCl3
  作者：A.C Testa

  DOI：10.1016/s1386-1425(98)00185-1

  日期：1999.2

  A comparative study of the infrared spectra for the 1:1 EDA complexes of pyridine, quinoline and acridine with BCl3 yielded assignment of the N-B frequency, which is identified as the shifted ring breathing mode of the azine. AMI calculations for the interaction of BCl3 with these molecules predict stable complexes at an N-B intermolecular separation of 1.67-1.63 Angstrom with the orientation of the non-planar BCl3 being different for each azine donor. Predicted N-B vibrational frequencies correlate well with the experimental values, the formation constant of the complex and the basicity of the donor. Results confirm an increasing n-electron pair donor strength in the order quinoline < pyridine < acridine. A normal coordinate analysis for the n --> sigma type C-3 upsilon EDA complex NH3 --> BCl3 is also included and is consistent with ab initio calculations and experimental data. (C) 1999 Elsevier Science B.V. All rights reserved.