3,4,5-Trimethyl-oxazolin-2-thion | 25444-93-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,4,5-Trimethyl-oxazolin-2-thion
• 英文别名: 2(3H)-Oxazolethione, 3,4,5-trimethyl-；3,4,5-trimethyl-1,3-oxazole-2-thione
• CAS: 25444-93-3
• 化学式: C₆H₉NOS
• 分子量: 143.21
• InChiKey: MQBNSGDDWSWJLR-UHFFFAOYSA-N

物化性质

• 沸点：
  165.9±23.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  44.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3,4,5-Trimethyl-oxazolin-2-thion 、 碘甲烷 以 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Specific Molecular Orbital Contributions to Nucleophilicity. The Thiocarbonyl Group as Priviledged Monitor to Pinpoint Active and Less Active Molecular Orbitals in Reactions with Methylating Agents

  摘要：

  The rate constants for 41 compounds bearing a C=S function reacting with MeX (X = I, Tos) span 7 orders of magnitude. The PES spectra of these compounds display two very low energy peaks, which stand clearly apart from the other peaks. These two peaks correspond to the pi orbitals of the C-S group; one is its CS pi bonding orbital oriented out of the molecular plane (pi(CS)) and the other its p-type in-plane lone pair orbital (pi(S)). For some of the compounds, the HOMO is the pi(CS) orbital and for others the HOMO is the ns lone pair orbital. The best correlation (R = 0.96) between rate constants h and PES data is obtained when In(k) is plotted against the inverse of PES energy of the pi(S) lone pair orbital. Whether this lone pair orbital is the HOMO or the next lower HOMO has no importance. A modest correlation (R = 0.78) is obtained when In(k) is plotted against the inverse of PES energy of the pi(CS) bonding orbital, An attempt to correlate the calculated energy of the third highest occupied orbital (from AM1 calculations) with In(h) provides a complete scattering of data (R < 0.1), but the calculated energy of the second lone pair orbital sigma(S) (approximate to 90 kcal mol-l deeper than the HOMO) correlates reasonably with In(h) (R = 0.88). The energies of the S 2s and 2p core orbitals (calculated for 13 cyclic compounds with the HF/3-21G technique to be 4000 to 5500 kcal mol(-1) deeper than HOMO) correlate with In(k) (R = 0.86) as well as does that of the second lone pair orbital os. These results are the first where both frontier orbitals and core orbitals display correlation with overall reactivity. They are discussed in terms of direct (perturbational) versus indirect (nonperturbational) concepts.

  DOI：

  10.1021/jo00113a010
• 作为产物：
  描述：

  4,5-Dimethyl-3H-oxazolon-(2) 在 三氯氧磷 作用下， 以 乙醚 为溶剂， 反应 1.0h， 生成 3,4,5-Trimethyl-oxazolin-2-thion
  参考文献：
  名称：

  Kjellin,G.; Sandstroem,J., Acta Chemica Scandinavica (1947), 1969, vol. 23, # 8, p. 2879 - 2887

  摘要：

  DOI：

文献信息

• STEREO IMAGE PRINT AND METHOD OF PRODUCING THE SAME
  申请人：FUJIFILM CORPORATION

  公开号：US20130120676A1

  公开（公告）日：2013-05-16

  Provided is a stereo image print observable without polarized glasses, having a transparent support; first and second laminate disposed on a surface, respectively, of the transparent support, each laminate having an image layer satisfying condition (1) and a protective layer having at least one layer satisfying condition (2), the image layer and the protective layer being disposed in this order from the transparent support side: (1) each image layer has a dichroic image including pixels for a left eye and pixels for a right eye arranged in a predetermined array, each pixel having at least one kind of horizontally aligned dichroic dye, and absorption axes of the dichroic images in the first and the second laminates are orthogonal to each other, (2) the protective layer has an in-plane retardation value (Re) 10 mm or less for visible light.
• POLARIZING FILM, DISPLAY DEVICE AND PRODUCTION PROCESS THEREOF
  申请人：Morishima Shinichi

  公开号：US20130070899A1

  公开（公告）日：2013-03-21

  A polarizing film comprising a substrate, and a photo alignment film and a light absorption anisotropic film laminated on the substrate in this order, wherein the light absorption anisotropic film has a content ratio of 30% by mass or less of a liquid crystalline non-colorable low molecular weight compound and is obtained by fixing the alignment of a dichroic dye composition comprising at least one nematic liquid crystalline azo dichroic dye; in X-ray diffraction measurement thereof, diffraction peaks derived from periodic structure along a vertical direction to the alignment axis are present, the period indicated by at least one of the diffraction peaks is 3.0 to 15.0A and an intensity of the diffraction peak does not show a maximum value in the range of ±70° of the film normal line direction in a plane vertical to the alignment axis.
• US9382481B2
  申请人：——

  公开号：US9382481B2

  公开（公告）日：2016-07-05
• Specific Molecular Orbital Contributions to Nucleophilicity. The Thiocarbonyl Group as Priviledged Monitor to Pinpoint Active and Less Active Molecular Orbitals in Reactions with Methylating Agents
  作者：M. Arbelot、A. Allouche、K. F. Purcell、M. Chanon

  DOI：10.1021/jo00113a010

  日期：1995.4

  The rate constants for 41 compounds bearing a C=S function reacting with MeX (X = I, Tos) span 7 orders of magnitude. The PES spectra of these compounds display two very low energy peaks, which stand clearly apart from the other peaks. These two peaks correspond to the pi orbitals of the C-S group; one is its CS pi bonding orbital oriented out of the molecular plane (pi(CS)) and the other its p-type in-plane lone pair orbital (pi(S)). For some of the compounds, the HOMO is the pi(CS) orbital and for others the HOMO is the ns lone pair orbital. The best correlation (R = 0.96) between rate constants h and PES data is obtained when In(k) is plotted against the inverse of PES energy of the pi(S) lone pair orbital. Whether this lone pair orbital is the HOMO or the next lower HOMO has no importance. A modest correlation (R = 0.78) is obtained when In(k) is plotted against the inverse of PES energy of the pi(CS) bonding orbital, An attempt to correlate the calculated energy of the third highest occupied orbital (from AM1 calculations) with In(h) provides a complete scattering of data (R < 0.1), but the calculated energy of the second lone pair orbital sigma(S) (approximate to 90 kcal mol-l deeper than the HOMO) correlates reasonably with In(h) (R = 0.88). The energies of the S 2s and 2p core orbitals (calculated for 13 cyclic compounds with the HF/3-21G technique to be 4000 to 5500 kcal mol(-1) deeper than HOMO) correlate with In(k) (R = 0.86) as well as does that of the second lone pair orbital os. These results are the first where both frontier orbitals and core orbitals display correlation with overall reactivity. They are discussed in terms of direct (perturbational) versus indirect (nonperturbational) concepts.
• Kjellin,G.; Sandstroem,J., Acta Chemica Scandinavica (1947), 1969, vol. 23, # 8, p. 2879 - 2887
  作者：Kjellin,G.、Sandstroem,J.

  DOI：——

  日期：——