2,4-bis(trifluoromethyl)-1,3-pentadiene | 110625-01-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氟化物
• 英文名称: 2,4-bis(trifluoromethyl)-1,3-pentadiene
• 英文别名: 5,5,5-Trifluoro-4-methyl-2-(trifluoromethyl)penta-1,3-diene
• CAS: 110625-01-9
• 化学式: C₇H₆F₆
• 分子量: 204.115
• InChiKey: BGIZTRASJLIOCC-UHFFFAOYSA-N

物化性质

• 沸点：
  77.3±8.0 °C(Predicted)
• 密度：
  1.235±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  chloro(pentamethylcyclopentadienyl)ruthenium(II) tetramer 、 2,4-bis(trifluoromethyl)-1,3-pentadiene 以 四氢呋喃 为溶剂， 以25-35的产率得到(pentamethylcyclopentadienyl){2,4-bis(trifluoromethyl)pentadienyl}ruthenimu(II)
  参考文献：
  名称：

  Half-open ruthenocenes derived from [Ru(C5Me5)Cl]4: syntheses, characterizations, and solid-state structures

  摘要：

  A variety of half-open ruthenocenes of the general formula Ru(C5Me5)(Pdl) have been prepared from [Ru(C5Me5)Cl]4. For C5H7 or alkylated or arylated pentadienyl groups (1-, 2-, or 3-C6H9; 2,3-C7H11; 2,4-C7H11; 1,5-(C6H5)2C5H5), their introductions were brought about by using their potassium salts. For the oxo dienyl analogues 2,4-OC6H9 or 3,5-OC6H9, the respective enone or enal could be utilized, which underwent deprotonation upon coordination in the presence of K2CO3. With HPdl = 2,4-(CF3)2C5H6, coordination is accompanied by the spontaneous elimination of HCl, yielding Ru(C5Me5)[2,4-(CF3)2C5H5]. A similar reaction led to Ru(C5Me4Et)[2,4-(CF3)2C5H5]. In addition to various spectroscopic studies, structural studies were carried out on the Pdl = 3-C6H9 and 3,5-OC6H9 complexes, as well as for Ru(C5Me4Et)[2,4-(CF3)2C5H5]. For the Pdl = 3-C6H9 complex, the space group is P2(1)/m with a = 7.598 (1) angstrom, b = 13.246 (2) angstrom, c = 7.526 (1) angstrom, beta = 96.429 (4)-degrees, and V = 752.7 angstrom 3 for Z = 2. For the oxo dienyl compound, the space group is P2(1)2(1)2(1), with a = 10.651 (2) angstrom, b = 11.925 (1) angstrom, c = 11.987 (2) angstrom, and V = 1522.4 angstrom 3 for Z = 4. For the 2,4-(CF3)2C5H5 compound, the space group is Cmc2(1) with a = 15.324 (3) angstrom, b = 8.785 (2) angstrom, c = 13.726 (2) angstrom, and V = 1847.8 angstrom 3 for Z = 4. The structures were refined to respective R (and R(w)) values of 0.026 (0.030), 0.034 (0.035), and 0.028 (0.031).

  DOI：

  10.1021/om00040a045
• 作为产物：
  描述：

  2,4-dimethyl-1,1,1-5,5,5-hexafluoro-2-penten-4-ol 在 硫酸 作用下， 生成 2,4-bis(trifluoromethyl)-1,3-pentadiene
  参考文献：
  名称：

  “半开放式钴茂”化学：三苯甲基阳离子取代二烯与氢化物的提取

  摘要：

  DOI：

  10.1016/0022-328x(86)82089-7