硫代脲-d4 | 17370-85-3

• 分子结构分类: 有机化合物 - 有机硫化合物
• 中文名称: 硫代脲-d4
• 英文名称: Thioharnstoff-d(4)
• 英文别名: Tetradeuterio-thioharnstoff；thiourea-d4；deuterated thiourea；deuterio N,N,N'-trideuteriocarbamimidothioate
• CAS: 17370-85-3
• 化学式: CH₄N₂S
• 分子量: 80.0904
• InChiKey: UMGDCJDMYOKAJW-JBISRTOLSA-N

物化性质

• 熔点：
  170-176 °C (lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.9
• 氢给体数：
  3
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn,N
• 安全说明：
  S22,S24,S36/37,S61
• 危险类别码：
  R51/53
• WGK Germany：
  3

反应信息

• 作为反应物：
  描述：

  硫代脲-d4 在 碘 作用下， 以 重水 为溶剂， 生成 deuterated dithioformamidinium di-iodide
  参考文献：
  名称：

  Infrared investigations on the dithioformamidinium dihalides

  摘要：

  DOI：

  10.1016/0584-8539(83)80035-x
• 作为产物：
  描述：

  硫脲 在 重水 作用下， 生成 硫代脲-d4
  参考文献：
  名称：

  Ferroelectric Behavior of Thiourea

  摘要：

  The dielectric constant, and the ferroelectric, pyroelectric, and piezoelectric properties of thiourea crystals have been measured in the temperature range 90°K to 300°K. At least three dielectric anomalies are found at 169°K, 177°K, and 202°K, the lowest of these corresponding to a pronounced discontinuity. The crystals are ferroelectric in two regions, below 169°K and between 176°K and 180°K. Substitution of deuterium for hydrogen causes the anomalies to move upwards in temperature by 16°, 16°, and 11°, respectively. The crystal structure has been determined in detail at 120°K in the lower ferroelectric region. The transition from the antiferroelectric room temperature structure to the ferroelectric state is accomplished by small rotations of the molecules such that two of the molecules in the crystal unit cell have tilts to the ferroelectric b axis appreciably different from the other two, and the resultant of the molecular dipoles along [010] is no longer zero. The ferroelectric reversal is thus easily accomplished by interchanging the tilts of the two pairs of molecules.

  DOI：

  10.1063/1.1730568