溴丙烷-D4 | 163400-21-3

• 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: 溴丙烷-D4
• 中文别名: 正丙基溴-1,1,2,2-D4；1-溴丙烷-1,1,2,2-D4
• 英文名称: bromopropane-1,1,2,2-D4
• 英文别名: 1-bromopropane-1,1,2,2-d4；1-Bromopropane-1,1,2,2-d4；1-bromo-1,1,2,2-tetradeuteriopropane
• CAS: 163400-21-3
• 化学式: C₃H₇Br
• 分子量: 126.961
• InChiKey: CYNYIHKIEHGYOZ-RRVWJQJTSA-N

物化性质

• 熔点：
  -110 °C(lit.)
• 沸点：
  71 °C(lit.)
• 密度：
  1.397 g/mL at 25 °C
• 闪点：
  22 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  4
• 可旋转键数：
  1
• 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：

  环丁酮 、 溴丙烷-D4 在 magnesium 作用下， 生成 1-(propyl-1,1,2,2-d4)-cyclobutanol
  参考文献：
  名称：

  The reactions of metastable [C5 H10 O]+˙ ions with the oxygen on the second carbon

  摘要：

  AbstractNearly all [C5H10O]+˙ isomers with the oxygen on the second carbon are shown to interconvert with each other and lose methyl and ethylene at the threshold for dissociation. The methyls contain the carbons from the 1‐ and 5‐positions with about equal frequency, and C(3) or perhaps C(4) about half as often as either terminal carbon. CH3 CH2 CH2 CO+ is formed by loss of the C(1) methyl and magnified image by loss of the C(5) methyl. Hydorgen transfer between C(5) and the oxygen and between the oxygen and C(4) are facile, and 1,2‐hydrogen transfers between C(3) and C(4) occur with high frequency. Extensive skeletal rearrangements also take placae by 1,2‐shifts between C(2), C(3) and C(4). We attribute the occurrence of teh three‐center shifts between C(2), C(3) and C(4) to the presence of considerable charge density on C(2) and C(3) in many of the [C5H10O]+˙ isomers. The isomerizations of [C5H10O]+˙ can be considered a mixture of free radical and carbocation reactions. Strong similarities exist between the isomerizations of metastable [C5H10O]+˙ ions with the oxygen on the second carbon and those of isomers of ionized butanoic acid, methyl butanoate and n‐butanal.

  DOI：

  10.1002/oms.1210190802
• 作为产物：
  描述：

  丙醇-D4 在 硫酸 、 氢溴酸 作用下， 生成 溴丙烷-D4
  参考文献：
  名称：

  The reactions of metastable [C5 H10 O]+˙ ions with the oxygen on the second carbon

  摘要：

  AbstractNearly all [C5H10O]+˙ isomers with the oxygen on the second carbon are shown to interconvert with each other and lose methyl and ethylene at the threshold for dissociation. The methyls contain the carbons from the 1‐ and 5‐positions with about equal frequency, and C(3) or perhaps C(4) about half as often as either terminal carbon. CH3 CH2 CH2 CO+ is formed by loss of the C(1) methyl and magnified image by loss of the C(5) methyl. Hydorgen transfer between C(5) and the oxygen and between the oxygen and C(4) are facile, and 1,2‐hydrogen transfers between C(3) and C(4) occur with high frequency. Extensive skeletal rearrangements also take placae by 1,2‐shifts between C(2), C(3) and C(4). We attribute the occurrence of teh three‐center shifts between C(2), C(3) and C(4) to the presence of considerable charge density on C(2) and C(3) in many of the [C5H10O]+˙ isomers. The isomerizations of [C5H10O]+˙ can be considered a mixture of free radical and carbocation reactions. Strong similarities exist between the isomerizations of metastable [C5H10O]+˙ ions with the oxygen on the second carbon and those of isomers of ionized butanoic acid, methyl butanoate and n‐butanal.

  DOI：

  10.1002/oms.1210190802