氘代甲苯 | 194423-47-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 氘代甲苯
• 中文别名: 2-甲基苯胺-D9
• 英文名称: 2-[2H9]toluidine
• 英文别名: 2-Toluidine-d7；N,N,2,3,4,5-hexadeuterio-6-(trideuteriomethyl)aniline
• CAS: 194423-47-7
• 化学式: C₇H₉N
• 分子量: 116.084
• InChiKey: RNVCVTLRINQCPJ-LLZDZVHOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  氘代甲苯 在 盐酸 、 双氧水 、 sulfur 作用下， 反应 5.0h， 生成 4-[2H3]methyl[5,6,7-2H3]benzothiazole
  参考文献：
  名称：

  Synthesis of polydeuterated benzothiazoles via supercritical deuteration of anilines

  摘要：

  2-[H-2]Benzothiazole, readily available according to the literature, was observed to undergo slow isotope exchange in water. This necessitated development of practical syntheses for benzothiazoles carrying deuterium labels in positions other than 2. [4,5,6,7-H-2(4)]Benzothiazole and 4-[H-2(3)]methy1[5,6,7-H-2(3)]benzothiazole were prepared in good yields from [H-2(7)]aniline and 2-[H-2(9)]toluidine, which were obtained by novel rapid isotope exchange in supercritical deuterium oxide.

  DOI：

  10.1002/(sici)1099-1344(199708)39:8<625::aid-jlcr15>3.0.co;2-x
• 作为产物：
  描述：

  邻甲苯胺 在 氘氧化钠 、 重水 作用下， 反应 12.0h， 以82%的产率得到氘代甲苯
  参考文献：
  名称：

  Synthesis of polydeuterated benzothiazoles via supercritical deuteration of anilines

  摘要：

  2-[H-2]Benzothiazole, readily available according to the literature, was observed to undergo slow isotope exchange in water. This necessitated development of practical syntheses for benzothiazoles carrying deuterium labels in positions other than 2. [4,5,6,7-H-2(4)]Benzothiazole and 4-[H-2(3)]methy1[5,6,7-H-2(3)]benzothiazole were prepared in good yields from [H-2(7)]aniline and 2-[H-2(9)]toluidine, which were obtained by novel rapid isotope exchange in supercritical deuterium oxide.

  DOI：

  10.1002/(sici)1099-1344(199708)39:8<625::aid-jlcr15>3.0.co;2-x

文献信息

• Synthesis of polydeuterated benzothiazoles via supercritical deuteration of anilines
  作者：Thomas Junk、W. James Catallo、L. Dana Civils

  DOI：10.1002/(sici)1099-1344(199708)39:8<625::aid-jlcr15>3.0.co;2-x

  日期：1997.8

  2-[H-2]Benzothiazole, readily available according to the literature, was observed to undergo slow isotope exchange in water. This necessitated development of practical syntheses for benzothiazoles carrying deuterium labels in positions other than 2. [4,5,6,7-H-2(4)]Benzothiazole and 4-[H-2(3)]methy1[5,6,7-H-2(3)]benzothiazole were prepared in good yields from [H-2(7)]aniline and 2-[H-2(9)]toluidine, which were obtained by novel rapid isotope exchange in supercritical deuterium oxide.