allenyltriclorostannane | 164074-88-8

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: allenyltriclorostannane
• 英文别名: trichloro(propa-1,2-dienyl)stannane
• CAS: 164074-88-8
• 化学式: C₃H₃Cl₃Sn
• 分子量: 264.126
• InChiKey: CNJOKOIZVIGDDP-UHFFFAOYSA-K

物化性质

• 沸点：
  179.1±23.0 °C(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.52
• 重原子数：
  7.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  allenyltriclorostannane 、 三正丁基氢锡 在 duroquinone or galvinoxyl 作用下， 以 neat (no solvent) 为溶剂， 以63%的产率得到1,3-propadienylstannane
  参考文献：
  名称：

  Synthesis of allenyl- and alkynyl-stannanes by reduction of allenyl- and alkynyl-chlorostannanes

  摘要：

  烯基-1a,b 和炔基-锡烷 2a-c 是通过相应的烯基-和炔基-三丁基锡烷与四氯化锡或二氯二甲基锡烷反应，然后在杜洛醌或加尔万氧基存在下用三丁基锡烷化学选择性还原形成的氯锡烷来合成的。自由基抑制剂。

  DOI：

  10.1039/c39950000699
• 作为产物：
  描述：

  1,2-丙二烯三正丁基锡 、 四氯化锡 以 neat (no solvent) 为溶剂， 生成 allenyltriclorostannane
  参考文献：
  名称：

  Synthesis of allenyl- and alkynyl-stannanes by reduction of allenyl- and alkynyl-chlorostannanes

  摘要：

  烯基-1a,b 和炔基-锡烷 2a-c 是通过相应的烯基-和炔基-三丁基锡烷与四氯化锡或二氯二甲基锡烷反应，然后在杜洛醌或加尔万氧基存在下用三丁基锡烷化学选择性还原形成的氯锡烷来合成的。自由基抑制剂。

  DOI：

  10.1039/c39950000699

文献信息

• Structures of 1,2-Propadienylgermane (Allenylgermane) and 1,2-Propadienylstannane (Allenylstannane) Determined by Gas-Phase Electron Diffraction and Quantum Chemical Calculations
  作者：Tatyana Strenalyuk、Svein Samdal、Harald Møllendal、Jean-Claude Guillemin

  DOI：10.1021/om060056n

  日期：2006.4.1

  Allenylgermane and allenylstannane (H2C(4)=C-(3)=C(2)HM(1)H3, M=Ge,Sn) have been synthesized, and their structures have been determined by ab initio and density functional theory calculations and gas electron diffraction. The only stable conformation of the MH3 group has one of the M-H bonds synperiplanar to the double bond. The most important structural parameters (r(a)/pm and angle/degree) are as follows (Ge/Sn): M-1-C-2 = 194.2(5)/213.2(7), C-2=C-3 = 131.2(3)/130.7(4), angle M1C2C3 = 120.7(3)/121.0(7). The C-4 atom is bent slightly toward the M atom, making the C-2=C-3=C-4 bond angles 178.3(8)degrees/ 177.4(18)degrees. The difference between the two bond lengths C-3=C-4 and C-2=C-3 is kept constant at the values obtained from the theoretical calculations. Uncertainties are estimated error essentially equal to 2.5 times one standard deviation from the least-squares refinement. The corresponding MP2 values using a cc-pVTZ basis set for all atoms, except for Sn, where the basis set is cc-pVTZ-PP, are as follows (Ge/Sn): M-1-C-2 = 193.0/211.7, C-2=C-3=130.8/130.6, Delta CC=C-3=C-4 - C-2=C-3=0.2/0.6, angle M1C2C3 = 120.7/120.1 and angle C2C3C4 = 178.1/177.8. The r(a)(C-Sn) in vinylstannane is 215.1(6) pm, a decrease of 1.9 pm compared to allenylstannane, while the MP2 calculations predict an increase of 0.4 pm. The calculated rotational barrier for the MH3 group is 2.2 and 1.1 kJ mol(-1), respectively, for allenylgermane and allenylstannane.