1,5-dichloro-3-(2-chloroethyl)-3-methylpentane | 503416-47-5

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氯化物
• 英文名称: 1,5-dichloro-3-(2-chloroethyl)-3-methylpentane
• 英文别名: 3-(2-chloroethyl)-1,5-dichloro-3-methylpentane
• CAS: 503416-47-5
• 化学式: C₈H₁₅Cl₃
• 分子量: 217.566
• InChiKey: XMALCQJNHORCAD-UHFFFAOYSA-N

物化性质

• 沸点：
  274.2±8.0 °C(Predicted)
• 密度：
  1.116±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  tris(2-mercaptoethyl)amine 、 1,5-dichloro-3-(2-chloroethyl)-3-methylpentane 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 60.0h， 以0.3%的产率得到out-7-methyl-4,10,15-trithia-1-aza-bicyclo[5.5.5]heptadecane
  参考文献：
  名称：

  NS 3-开链和笼状配体中的中心与外围Ag（I）配位

  摘要：

  合成了一系列的NS 3-开链和笼状配体，并研究了它们对Ag（I）和Cu（I）的络合行为。晶体结构表明，所有开链配体均形成络合物，其中配体的四个供体原子与金属离子呈三角金字塔形配位。但是，对于NS 3-笼，离子不在笼的中心，而是表现出周边配位，从而形成聚合物晶体结构。新的NS 3-芳香族笼状配体18结合Ag（I）外围给出固态的聚合物结构和溶液中的通量行为。核磁共振证据表明，中心和周边均等分布的站点与DFT计算的结果一致。

  DOI：

  10.1039/b205287c
• 作为产物：
  描述：

  Dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-methylpentanedioate 在 吡啶 、 盐酸 、 lithium aluminium tetrahydride 、 氯化亚砜 作用下， 以 四氢呋喃 为溶剂， 生成 1,5-dichloro-3-(2-chloroethyl)-3-methylpentane
  参考文献：
  名称：

  Allosteric Effects in Binuclear Homo- and Heterometallic Triple-Stranded Lanthanide Podates

  摘要：

  This work illustrates a simple approach for deciphering and exploiting the various free energy contributions to the global complexation process leading to the binuclear triple-stranded podates [Ln(2)(L9)](6+) (Ln is a trivalent lanthanide). Despite the larger microscopic affinities exhibited by the binding sites for small Ln(3+), the stability constants measured for [Ln(2)(L9)](6+) decrease along the lanthanide series; a phenomenon which can be ascribed to the severe enthalpic penalty accompanying the intramolecular cyclization around small Ln(III), combined with increasing anticooperative allosteric interligand interactions. Altogether, the microscopic thermodynamic characteristics predict beta(La,Lu,L9)(1,1,1)/beta(Lu,La,L9)(1,1,1) = 145 for the ratio of the formation constants of the target heterobimetallic [LaLu(L9)](6+) and [LuLa(L9)](6+) microspecies, a value in line with the quantitative preparation (>90%) of [LaLu(L9)](6+) at millimolar concentrations. Preliminary NMR titrations indeed confirm the rare thermodynamic programming of a pure heterometallic f-f' complex.

  DOI：

  10.1021/ic301631n

文献信息

• Effective Concentration as a Tool for Quantitatively Addressing Preorganization in Multicomponent Assemblies:  Application to the Selective Complexation of Lanthanide Cations
  作者：Gabriel Canard、Sylvain Koeller、Gérald Bernardinelli、Claude Piguet

  DOI：10.1021/ja0772290

  日期：2008.1.1

  The beneficial entropic effect, which may be expected from the connection of three tridentate binding units to a strain-free covalent tripod for complexing nine-coordinate cations (Mz(+) = Ca2+, La3+, Eu3+, Lu3+), is quantitatively analyzed by using a simple thermodynamic additive model. The switch from pure intermolecular binding processes, characterizing the formation of the triple-helical complexes [M(L2)(3)](z+), to a combination of inter- and intramolecular complexation events in [M(L8)](z+) shows that the ideal structural fit observed in [M(L8)](z+) indeed masks large energetic constraints. This limitation is evidenced by the faint effective concentrations, c(eff), which control the intramolecular ring-closing reactions operating in [M(L8)](z+). This predominence of the thermodynamic approach over the usual structural analysis agrees with the hierarchical relationships linking energetics and structures. Its simple estimation by using a single microscopic parameter, c(eff), opens novel perspectives for the molecular tuning of specific receptors for the recognition of large cations, a crucial point for the programming of heterometallic f-f complexes under thermodynamic control.
• CHIRAL PHOSPHOLANE TRANSITION METAL CATALYSTS
  申请人：E.I. DU PONT DE NEMOURS AND COMPANY

  公开号：EP0528865A1

  公开（公告）日：1993-03-03
• US5008457A
  申请人：——

  公开号：US5008457A

  公开（公告）日：1991-04-16
• US5177230A
  申请人：——

  公开号：US5177230A

  公开（公告）日：1993-01-05
• US5206398A
  申请人：——

  公开号：US5206398A

  公开（公告）日：1993-04-27