4-Methyl-2,6-bis-phenylmercaptomethyl-phenol | 41890-43-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 4-Methyl-2,6-bis-phenylmercaptomethyl-phenol
• 英文别名: 4-Methyl-2,6-bis(phenylsulfanylmethyl)phenol；4-methyl-2,6-bis(phenylsulfanylmethyl)phenol
• CAS: 41890-43-1
• 化学式: C₂₁H₂₀OS₂
• 分子量: 352.521
• InChiKey: XARPQSKSIFOBSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  70.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tetrachlorobis(tetrahydrofuran)titanium(IV) 、 4-Methyl-2,6-bis-phenylmercaptomethyl-phenol 在 正丁基锂 作用下， 以 正己烷 、 甲苯 为溶剂， 反应 2.0h， 以72%的产率得到[2,6-bis(phenylthiomethyl)-4-methylphenolateTi(IV)Cl_3](THF)
  参考文献：
  名称：

  (ArO)TiR3 complexes for highly syndiospecific styrene polymerization

  摘要：

  A kind of (ArO)TiR3 (AK) = 2,6-(R')(2)-4-methylphenolate, R' = Me, Bu-t, CH2SPh, CH2N(Pr-i)(2), CH2NPh2) complexes was synthesized and characterized. X-ray analysis of 6a and 7 shows that neither -CH2SPh (6a) nor CH2N(Pr-i)(2) group (7) coordinates to titanium. Large bond angles C(Ar)-O(1)-Ti(1) angel (152.9(2)degrees in 6a and 175.33 degrees in 7 indicate that the bond have partial sp-hybridized character. Upon treatment with modified methylaluminoxane (MMAO), the titanium complexes exhibit significant thermal stability, and prove useful as styrene syndiotactic polymerization catalysts. Comparisons between different complexes on the styrene polymerization were discussed. Steric instead of electronic properties at 2,6-positions of phenol affect the polymerization activity. (2-tert-Butyl)-4-methylphenoxytitanium(IV) chloride 5e was established the most efficient one. High activity (1.11 x 10(5) g sPS/mol(Ti) h) was achieved when styrene polymerization was carried out in the presence of 5e/MMAO at 130 degrees C for 2 h. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2013.11.032
• 作为产物：
  描述：

  2-羟基-5-甲基间苯二甲醇 在 氯化亚砜 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 10.0h， 生成 4-Methyl-2,6-bis-phenylmercaptomethyl-phenol
  参考文献：
  名称：

  (ArO)TiR3 complexes for highly syndiospecific styrene polymerization

  摘要：

  A kind of (ArO)TiR3 (AK) = 2,6-(R')(2)-4-methylphenolate, R' = Me, Bu-t, CH2SPh, CH2N(Pr-i)(2), CH2NPh2) complexes was synthesized and characterized. X-ray analysis of 6a and 7 shows that neither -CH2SPh (6a) nor CH2N(Pr-i)(2) group (7) coordinates to titanium. Large bond angles C(Ar)-O(1)-Ti(1) angel (152.9(2)degrees in 6a and 175.33 degrees in 7 indicate that the bond have partial sp-hybridized character. Upon treatment with modified methylaluminoxane (MMAO), the titanium complexes exhibit significant thermal stability, and prove useful as styrene syndiotactic polymerization catalysts. Comparisons between different complexes on the styrene polymerization were discussed. Steric instead of electronic properties at 2,6-positions of phenol affect the polymerization activity. (2-tert-Butyl)-4-methylphenoxytitanium(IV) chloride 5e was established the most efficient one. High activity (1.11 x 10(5) g sPS/mol(Ti) h) was achieved when styrene polymerization was carried out in the presence of 5e/MMAO at 130 degrees C for 2 h. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2013.11.032

文献信息

• (ArO)TiR3 complexes for highly syndiospecific styrene polymerization
  作者：Chongjie Xu、Zhou Chen、Gang Ji、Xiu-Li Sun、Jun-Fang Li、Yong Tang

  DOI：10.1016/j.molcata.2013.11.032

  日期：2014.3

  A kind of (ArO)TiR3 (AK) = 2,6-(R')(2)-4-methylphenolate, R' = Me, Bu-t, CH2SPh, CH2N(Pr-i)(2), CH2NPh2) complexes was synthesized and characterized. X-ray analysis of 6a and 7 shows that neither -CH2SPh (6a) nor CH2N(Pr-i)(2) group (7) coordinates to titanium. Large bond angles C(Ar)-O(1)-Ti(1) angel (152.9(2)degrees in 6a and 175.33 degrees in 7 indicate that the bond have partial sp-hybridized character. Upon treatment with modified methylaluminoxane (MMAO), the titanium complexes exhibit significant thermal stability, and prove useful as styrene syndiotactic polymerization catalysts. Comparisons between different complexes on the styrene polymerization were discussed. Steric instead of electronic properties at 2,6-positions of phenol affect the polymerization activity. (2-tert-Butyl)-4-methylphenoxytitanium(IV) chloride 5e was established the most efficient one. High activity (1.11 x 10(5) g sPS/mol(Ti) h) was achieved when styrene polymerization was carried out in the presence of 5e/MMAO at 130 degrees C for 2 h. (C) 2013 Elsevier B.V. All rights reserved.