[(p-tolyl)3PCHC(O)C6H4Cl] | 15598-27-3

• 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: [(p-tolyl)3PCHC(O)C6H4Cl]
• 英文别名: (p-tolyl)3PCHCOC6H4Cl；1-(4-Chlorophenyl)-2-[tris(4-methylphenyl)-lambda5-phosphanylidene]ethanone；1-(4-chlorophenyl)-2-[tris(4-methylphenyl)-λ5-phosphanylidene]ethanone
• CAS: 15598-27-3
• 化学式: C₂₉H₂₆ClOP
• 分子量: 456.952
• InChiKey: ATIODMLHLSUXSO-UHFFFAOYSA-N

物化性质

• 熔点：
  160-162 °C
• 沸点：
  605.0±65.0 °C(predicted)
• 密度：
  1.20±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  [(p-tolyl)3PCHC(O)C6H4Cl] 、 氯化铪 以 四氢呋喃 为溶剂， 以80%的产率得到bis[(p-chlorophenylmethylene)triparatolylphosphonium]di-μ-chloro-bis[tetrachlorohafnate(IV)]
  参考文献：
  名称：

  Edge-shared [M2Cl10]2− complexes of reaction between oxophilic group 4 metal and phosphorus ylides

  摘要：

  The reactions between oxophilic group 4 metal chlorides, alpha-keto ylides in THF, led to the formation of titanium, zirconium and hafnium edge-shared [M2Cl10](2-) complexes (1a-3f). We describe that the reaction between MCl4 (M = Ti, Zr and Hf) with phosphorus ylides produce edge-shared [M2X10](2-) complexes instead of O-coordination previously reported complexes. Adding dimethyl sulfoxide (DMSO) to these complexes in room temperature crystalline solid [M(DMSO)(8)] center dot 4Cl center dot mH(2)O center dot DMSO] (M = Ti (1g), Zr (2g) and Hf (3g); m = 0-3) together with phosphonium salts in mother liquid were formed. The compounds were characterized by elemental analysis, IR and H-1, C-13 and P-31 NMR spectroscopy.

  DOI：

  10.1134/s0036023612070170
• 作为产物：
  描述：

  (2-(4-chlorophenyl)-2-oxoethyl)tri-p-tolylphosphonium bromide 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 24.0h， 以82%的产率得到[(p-tolyl)3PCHC(O)C6H4Cl]
  参考文献：
  名称：

  RCOCH=PAr3，（R=MeO-C6H4，Cl-C6H4，NO2-C6H4，α-噻吩基和萘基；Ar = 对甲苯基或苯基）的 α-酮基稳定叶立德的合成和 NMR 研究

  摘要：

  报道了五种新型鏻盐和相关的 R-COCH=PAr 3 型磷叶立德的合成和表征。溴 4'-甲氧基/氯/硝基苯乙酮、α-噻吩和萘酰基苯乙酮与三苯基膦或三对甲苯基膦在丙酮中的反应得到鏻盐。这些盐在氢氧化钠水溶液中脱氢形成叶立德。通过IR、 1 H、 13 C、 31 P NMR和元素分析对获得的化合物进行表征。

  DOI：

  10.1002/jccs.200800029

文献信息

• New mono and binuclear mercury(II) complexes of phosphorus ylides containing DMSO as ligand: Spectral and structural characterization
  作者：Seyyed Javad Sabounchei、Hassan Nemattalab、Sadegh Salehzadeh、Mehdi Bayat、Hamid Reza Khavasi、Harry Adams

  DOI：10.1016/j.jorganchem.2008.02.025

  日期：2008.5

  single crystal X-ray analyses of binuclear complexes of [(Y′) · HgI2]2 and [(Y″) · HgI2]2 and mononuclear complex of [(Y″) · HgI2 · DMSO]. Characterization of the obtained compounds was also performed by elemental analysis, IR, 1H, 31P, and 13C NMR. Theoretical studies on Hg(II) complexes of Y′ show that the cis-like isomers are about 4–12 kcal/mol less stable than the trans-like structures and the relative

  磷酰化物Ph 3 PCHC（O）C 6 H 4 NO 2（Y'）和（对甲苯基）3 PCHC（O）C 6 H 4 Cl（Y''）与HgX 2（X = Cl，Br和I）使用甲醇作为溶剂以等摩尔比产生双核产物。DMSO对双核络合物[（Y“）·HgI 2 ] 2的桥拆分反应产生了单核络合物[（Y''）·HgI 2 ·DMSO]。该桥拆分反应也可以是合成单核产物的方法。单晶X射线分析[（Y'）·HgI 2 ] 2和[（Y“）·HgI 2 ] 2的双核络合物以及[[ （Y″）·HgI 2  ·DMSO]。还通过元素分析，IR，1 H，31 P和13进行了表征的化合物1 H NMR。对Y'的Hg（II）配合物的理论研究表明，顺式异构体的稳定性比反式结构低约4–12 kcal / mol，并且顺式和反式异构体的相对能量明显取决于桥接卤化物的大小。这些对Y″的汞配合物的研究表明，在DMSO溶液中以DMSO作
• Synthesis and characterization of new nitrate-bridged polymeric complexes of mercury(II) with phosphorus ylides
  作者：Seyyed Javad Sabounchei、Hassan Nemattalab、Hamid Reza Khavasi

  DOI：10.1016/j.jorganchem.2007.08.044

  日期：2007.11

  Reaction of phosphorus ylides of the type X-C6H4- COCH = PAr3 (X = Cl and NO2; Ar = phenyl and p-tolyl) with Hg(NO3)(2) center dot H2O in equimolar ratios using methanol as solvent are reported. X-ray crystal structure analysis of [Hg(ClC6H4C(O)CHPPh3)(NO3)(mu-NO3)](n) center dot (DMSO)(n) shows that the 1:1 complex adopts the noncentrosymmetric polymeric structure in the solid state with NO3- anion bridges. Variation of temperature or concentration in a P-31 NMR study indicates that the disappearance of satellites, due to coupling to 199 Hg, occurs at increasing temperature or decreasing concentration. (C) 2007 Elsevier B.V. All rights reserved.