1,1,1-三溴乙烷 | 2311-14-0

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机溴化物
• 中文名称: 1,1,1-三溴乙烷
• 英文名称: 1,1,1-tribromoethane
• 英文别名: 1,1,1-Tribrom-ethan
• CAS: 2311-14-0
• 化学式: C₂H₃Br₃
• 分子量: 266.758
• InChiKey: ZDUOUNIIAGIPSD-UHFFFAOYSA-N

物化性质

• 沸点：
  152.5±8.0 °C(Predicted)
• 密度：
  2.637±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  5
• 可旋转键数：
  0
• 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：

  1,1,1-三溴乙烷 在 O 作用下， 以 gas 为溶剂， 生成 [1-14C]乙酰基
  参考文献：
  名称：

  Formation and Reactions of Ethylidyne

  摘要：

  We have attempted to form ethylidyne (CCH3) by the multiphoton dissociation of 1,1,1-tribromoethane. A neutral intermediate is formed that will react with a ground-state oxygen atom to form a chemi-ion with a mass-to-charge ratio of 43. By analogy with the known behavior of CH, we propose that the observed chemiions are formed by reaction 1, CCH3 + O(P-3) --> CH3CO+ + e(-). Using the rate of formation of chemi-ions as a surrogate for the ethylidyne concentration, rate constants for CCH3 could be measured. Ethylidyne reacts rapidly with O-2 and NO, with rate constants comparable to those observed for CH(a(4) Sigma(-)). The ethylidyne does not react with N2O or N-2, again similar to what is observed for CH(a(4) Sigma(-)) and in sharp contrast to the behavior of ground-state CH(X(2)II). Guided by its kinetic behavior and by previous ab initio calculations, we conclude that the ethylidyne is in its metastable quartet state, CCH3((a) over tilde(4)A(2)).

  DOI：

  10.1021/j100076a015
• 作为产物：
  描述：

  三氯乙烷 在 aluminum tri-bromide 作用下， 反应 1.0h， 生成 1,1-二溴-1-氯乙烷 、 1,1,1-三溴乙烷
  参考文献：
  名称：

  METHOD FOR PRODUCING 1,1-DIBROMO-1-FLUOROETHANE

  摘要：

  本发明的一个目的是提供一种生产方法，可以轻松、可持续地生产1,1-二溴-1-氟乙烷。本发明提供了一种生产1,1-二溴-1-氟乙烷的方法，该方法包括步骤A，即将1,1-二溴乙烯与氢氟酸反应以获得1,1-二溴-1-氟乙烷。

  公开号：

  US20160221900A1
• 作为试剂：
  描述：

  氘代甲苯 、 2,2,2-trifluoro-N-[5-[[(1S,4R,14S,17R,27S,30R)-8,10,21,23,34,36-hexaoxo-22,35-bis[[5-[(2,2,2-trifluoroacetyl)amino]pyridin-3-yl]methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaen-9-yl]methyl]pyridin-3-yl]acetamide 在 1,1,1-三溴乙烷 作用下， 生成
  参考文献：
  名称：

  关于表征门控分子封装的过渡态的性质

  摘要：

  具有 1 型篮子的门控分子封装被假定为通过溶剂分子渗透 1 的内部空间，通过其一个孔，而驻留的客体同时离开空腔的机制发生的。在交换的过渡状态中，提出了三个基于吡啶的门以打开位置，进入的溶剂和离开的客体分子都与主体的凹面相互作用。More O'Ferrall-Jencks 图和线性自由能关系 (LFER) 表明，当更大的溶剂参与置换时，客体会更提前离开。

  DOI：

  10.3390/molecules190914292

文献信息

• The Effect of the Dynamics of Revolving Gates on the Kinetics of Molecular Encapsulation-The Activity/Selectivity Relationship
  作者：Stephen Rieth、Jovica D. Badjić

  DOI：10.1002/chem.201003138

  日期：2011.2.25

  Gated molecular encapsulation: The relationship between the rate by which guest molecules enter/exit gated hosts and the rate by which gates revolve and thereby open/close the host were investigated. The results of kinetic measurements have indicated that more dynamic hosts are also more selective in trapping guests, thereby revealing an activity/selectivity relationship pertaining molecular recognition

  门控分子封装：研究了客体分子进入/离开门控宿主的速率与门旋转并由此打开/关闭宿主的速率之间的关系。动力学测量的结果表明，更多的动态宿主在捕获客体方面也更具选择性，从而揭示了与分子识别事件有关的活性/选择性关系（见图）。
• 1,1-二溴-1-氟乙烷的制造方法
  申请人：大金工业株式会社

  公开号：CN105517981B

  公开（公告）日：2018-04-10

  本发明的课题在于：提供一种能够简便且连续地制造1,1‑二溴‑1‑氟乙烷的制造方法。本发明提供一种1,1‑二溴‑1‑氟乙烷的制造方法，包括：使1,1‑二溴乙烯与氟化氢反应，得到1,1‑二溴‑1‑氟乙烷的工序A。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Co: Org.Verb.2, 3.1.3.5, page 152 - 167
  作者：

  DOI：——

  日期：——
• Dent et al., Proceedings of the Chemical Society, London, 1961, p. 169
  作者：Dent et al.

  DOI：——

  日期：——
• Gated Molecular Recognition and Dynamic Discrimination of Guests
  作者：Stephen Rieth、Xiaoguang Bao、Bao-Yu Wang、Christopher M. Hadad、Jovica D. Badjić

  DOI：10.1021/ja908436c

  日期：2010.1.20

  Some highly efficient enzymes, e.g., acetylcholinesterase, use gating as a tool for controlling the rate by which substrates access their active site to direct product formation. Mastering gated molecular encapsulation could therefore be important for manipulating reactivity in artificial environments, albeit quantitative relationships that describe these processes are unknown. In this work, we examined the interdependence between the thermodynamics (Delta G degrees) and the kinetics (Delta G(in)(double dagger) and Delta G(out)(double dagger)) of encapsulation as mediated by gated molecular basket 1. For a series of isosteric guests (2-6, 106-107 angstrom(3)) entering/exiting 1, we found a linear correlation between the host-guest affinities (Delta G degrees) and the free energies of the activation (Delta G(in)(double dagger) and Delta G(out)(double dagger)), which was fit to the following equation: Delta G(double dagger) = rho Delta G degrees+ delta. Markedly, the kinetics for the entrapment of smaller guest 7 (93 angstrom(3)) and bigger guest 8 (121 angstrom(3)) did not follow the free energy trends observed for 2-6. Thus, it appears that the kinetics of the gated encapsulation mediated by 1 is a function of the encapsulation's favorability (Delta G degrees) and the guest's profile. When the size/shape of guests is kept constant, a linear dependence between the encapsulation potential (Delta G degrees) and the rate of guests' entering/departing basket (Delta G(in/out)(double dagger)) holds. However, when the potential (Delta G degrees) is fixed, the basket discriminates guests on the basis of their size/shape via dynamic modulation of the binding site's access.