2,2,4,4,6-pentachloro-6-(4-methylphenoxy)cyclotriphosphazene | 62506-61-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,2,4,4,6-pentachloro-6-(4-methylphenoxy)cyclotriphosphazene
• 英文别名: 4-Methylphenyloxypentachlorcyclotriphosphazen；2,2,4,4,6-Pentachloro-6-(4-methylphenoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene；2,2,4,4,6-pentachloro-6-(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
• CAS: 62506-61-0
• 化学式: C₇H₇Cl₅N₃OP₃
• 分子量: 419.338
• InChiKey: SEMIAOLZELVPOB-UHFFFAOYSA-N

物化性质

• 密度：
  1.94±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  46.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,2,4,4,6-pentachloro-6-(4-methylphenoxy)cyclotriphosphazene 、 4-氯苯硫酚 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 5.0h， 以92%的产率得到2,2,6-trichloro-4,4-bis(4-chlorophenylthio)-6-(4-methylphenoxy)cyclotriphosphazene
  参考文献：
  名称：

  Synthesis of Arylthiochlorocyclotriphosphazenes

  摘要：

  We investigated the reaction between hexachlorocyclotriphosphazene ((NPCl2)(3): HCCP) and thiols in the presence of bases. In MeCN/Et3N, two and/or four arylthio units were introduced in gem-mode selectively by controlling the amount of thiols: thus, HCCP was treated with 2 and/or 4 equivalents of ArSH/Et3N in MeCN to afford 2,2-dithiolated and/or 2,2,4,4-tetrathiolated products, respectively. Neither mono-thiosubstituted products, tri-thiosubstituted products, nor regioisomers (non-geminal products) were obtained. In contrast, when other solvents such as THE and Et2O or other bases such as NaH or K2CO3 were used, a mixture of dithiolated products, tetrathiolated products, and hexathiolated products was obtained.

  DOI：

  10.3987/com-19-14100
• 作为产物：
  描述：

  对甲酚 在 六氯环三磷腈 、 sodium hydride 作用下， 生成 2,2,4,4,6-pentachloro-6-(4-methylphenoxy)cyclotriphosphazene
  参考文献：
  名称：

  Synthesis of Arylthiochlorocyclotriphosphazenes

  摘要：

  We investigated the reaction between hexachlorocyclotriphosphazene ((NPCl2)(3): HCCP) and thiols in the presence of bases. In MeCN/Et3N, two and/or four arylthio units were introduced in gem-mode selectively by controlling the amount of thiols: thus, HCCP was treated with 2 and/or 4 equivalents of ArSH/Et3N in MeCN to afford 2,2-dithiolated and/or 2,2,4,4-tetrathiolated products, respectively. Neither mono-thiosubstituted products, tri-thiosubstituted products, nor regioisomers (non-geminal products) were obtained. In contrast, when other solvents such as THE and Et2O or other bases such as NaH or K2CO3 were used, a mixture of dithiolated products, tetrathiolated products, and hexathiolated products was obtained.

  DOI：

  10.3987/com-19-14100

文献信息

• Studies of phosphazenes. Part 33. Thermal rearrangement of alkoxy(p-methylphenoxy)cyclophosphazenes: a synthetic route to oxocyclophosphazanes, phosphazadienes and phosphaz-1-enes
  作者：Sakthivel Karthikeyan、Setharampattu S. Krishnamurthy

  DOI：10.1039/dt9910000299

  日期：——

  n= 1–3; R = Et or CH2Ph, n= 3) rearrange on heating to give trioxocyclotriphosphazanes; the di- and mono-methoxy derivatives, N3P3(OMe)6–n(OC6H4Me-p)n(n= 4 or 5), yield dioxophosphaz-1-enes and an oxophosphazadiene respectively. The 1H, 13C and 31P NMR data for the starting materials and the products are presented. No evidence has been found for partially rearranged products. The geometrical disposition

  芳氧基（烷氧基）环三磷腈N 3 P 3（OR）6– m（OC 6 H 4 Me- p）n（R = Me，n = 1–3； R = Et或CH 2 Ph，n = 3）重新排列加热得到三氧代环三磷氮烷；二和单甲氧基衍生物N 3 P 3（OMe）6– n（OC 6 H 4 Me- p）n（n = 4或5）分别产生二氧代磷腈-1-烯和氧代磷腈二烯。的1 H，13给出了起始原料和产物的13 C和31 P NMR数据。尚未发现部分重排产品的证据。原料中芳氧基的几何排列保留在重排产物中。讨论了热重排机理的一些方面。