PhCH2O2CN(CH2Cl)2 | 215230-75-4

• 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: PhCH2O2CN(CH2Cl)2
• 英文别名: benzyl N,N-bis(chlorometyl)carbamate；Benzyl bis(chloromethyl)carbamate；benzyl N,N-bis(chloromethyl)carbamate
• CAS: 215230-75-4
• 化学式: C₁₀H₁₁Cl₂NO₂
• 分子量: 248.109
• InChiKey: VHNWJYZEIBSWIK-UHFFFAOYSA-N

物化性质

• 沸点：
  332.6±42.0 °C(Predicted)
• 密度：
  1.314±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  PhCH2O2CN(CH2Cl)2 在 sodium methylate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 benzyl N,N-bis(sulfanylmethyl)carbamate
  参考文献：
  名称：

  [FeFe]-加氢酶的[RuRu]类似物捕获催化循环的关键氢化物中间体

  摘要：

  [FeFe]-加氢酶的活性位点具有双核[2Fe] H亚簇，该亚簇含有一个独特的桥接胺部分，靠近暴露的铁中心。H 2的异质分解导致在该铁位点形成瞬态末端氢化物，但是很难稳定。我们表明当通过人工成熟将[2Fe] H替换为[2Ru] H类似物时，氢化物中间体立即形成。在蛋白质外，[2Ru] H类似物形成桥联氢化物，插入到载脂蛋白中后会重排为末端氢化物。氢化物的H / D交换仅发生于含有桥联胺部分的[2Ru] H类似物。

  DOI：

  10.1002/anie.201801914
• 作为产物：
  描述：

  氨基甲酸苄酯 在 potassium hydroxide 、 氯化亚砜 作用下， 以 melt 为溶剂， 生成 PhCH2O2CN(CH2Cl)2
  参考文献：
  名称：

  [FeFe]-加氢酶的[2Fe]簇中硫属元素化物的取代保留了较高的酶促活性†

  摘要：

  [FeFe] -Hydrogenases有效地催化了H 2的吸收和释放，这是由于存在无机[6Fe-6S]-辅因子（H-簇）而引起的。该辅助因子由[4Fe–4S]簇与独特的[2Fe]簇耦合而成，在该簇中发生H 2 / H +的催化转化。我们在本文中报道了硒取代的[2Fe]团簇[Fe 2 {μ（SeCH 2）2 NH}（CO）4（CN）2 ] 2-（ADSe）的合成及其在体外成功整合到天然蛋白质中的过程[FEFE] -hydrogenases HydA1从支架莱茵衣藻和CPI从巴氏梭菌产生完全活性的酶（HydA1-ADSe和CpI-ADSe）。FT-IR光谱和X射线结构分析证实了活性位点存在结构完整的ADSe。电化学分析表明，含硒的酶比天然酶更倾向于产氢。与以前的硫族化物交换研究相反，本文的S到Se交换不是基于使用离子簇成分的简单重构方法，而是基于预先合成的含硒[2Fe]模拟物的体外成熟。生物

  DOI：

  10.1039/c7dt03785f

文献信息

• Cyclic compound, process for producing the same, and pest control agent
  申请人：Itoh Shigeyuki

  公开号：US20050159599A1

  公开（公告）日：2005-07-21

  A compound represented by the formula: wherein, A represents a group represented by the formula: CY 1 Y 2 OCY 3 Y 4 , CY 1 Y 2 SO n CY 3 Y 4 , CY 1 Y 2 NRCY 3 Y 4 , CY 1 ═NCY 3 Y 4 or CY 1 Y 2 N═CY 3 (wherein n is 0, 1, or 2, and Y 1 , Y 2 , Y 3 , and Y 4 each independently represents hydrogen, alkyl, or haloalkyl); R represents hydrogen, halogen, an optionally substituted hydrocarbon group, etc.; Q 1 represents substituted phenyl or a substituted aromatic heterocyclic group; and Q 2 represents substituted phenyl, alkyl, or haloalkyl, or a salt thereof; a process for producing the compound or a salt thereof; and an insecticide containing the same. Besides being applicable by spraying, the insecticide can be used for soil treatment and seed treatment.

  一种化合物，其化学式为：其中A代表化学式为CY1Y2OCY3Y4，CY1Y2SOnCY3Y4，CY1Y2NRCY3Y4，CY1═NCY3Y4或CY1Y2N═CY3的基团（其中n为0，1或2，Y1、Y2、Y3和Y4各自独立地表示氢、烷基或卤代烷基）；R代表氢、卤素、可选取代的碳氢基团等；Q1代表取代苯基或取代芳香杂环基；Q2代表取代苯基、烷基或卤代烷基，或其盐；一种制备该化合物或其盐的方法；以及含有该化合物的杀虫剂。除了可以通过喷洒使用外，该杀虫剂还可用于土壤处理和种子处理。
• CYCLIC COMPOUND, PROCESS FOR PRODUCING THE SAME, AND PEST CONTROL AGENT
  申请人：Sumitomo Chemical Takeda Agro Company, Limited

  公开号：EP1481972A1

  公开（公告）日：2004-12-01

  A compound represented by the formula: wherein, A represents a group represented by the formula: CY1Y2OCY3Y4, CY1Y2SOnCY3Y4, CY1Y2NRCY3Y4, CY1=NCY3Y4 or CY1Y2N=CY3 (wherein n is 0, 1, or 2, and Y1, Y2, Y3, and Y4 each independently represents hydrogen, alkyl, or haloalkyl); R represents hydrogen, halogen, an optionally substituted hydrocarbon group, etc.; Q1 represents substituted phenyl or a substituted aromatic heterocyclic group; and Q2 represents substituted phenyl, alkyl, or haloalkyl, or a salt. thereof; a process for producing the. compound or a salt thereof; and an insecticide containing. the same. Besides being applicable by spraying, the insecticide can be used for soil treatment and seed treatment.

  式所代表的化合物： 其中，A 代表由式表示的基团：CY1Y2OCY3Y4、CY1Y2SOnCY3Y4、CY1Y2NRCY3Y4、CY1=NCY3Y4 或 CY1Y2N=CY3 （其中 n 为 0、1 或 2，Y1、Y2、Y3 和 Y4 各自独立地代表氢、烷基或卤代烷基）；R 代表氢、卤素、任选取代的烃基等。Q1代表取代的苯基或取代的芳香杂环基团；Q2代表取代的苯基、烷基或卤代烷基，或其盐；生产该化合物或其盐的工艺；以及含有该化合物或其盐的杀虫剂。除可用于喷洒外，该杀虫剂还可用于土壤处理和种子处理。
• EP1481972
  申请人：——

  公开号：——

  公开（公告）日：——
• Synthesis and Characterization of Single, Double, and Triple Butterfly [2Fe2E] (E = Se, S) Cluster Complexes Related to the Active Site of [FeFe]-Hydrogenases
  作者：Wei Gao、Li-Cheng Song、Bang-Shao Yin、Hui-Ning Zan、De-Fu Wang、Hai-Bin Song

  DOI：10.1021/om200395g

  日期：2011.8.8

  As the active site mimics of [FeFe]-hydrogenases, 14 new butterfly [2Fe2E] (E = Se, S) cluster complexes have been prepared by various synthetic routes. The N-substituted single-butterfly [2Fe2Se] complexes [(mu-SeCH2)(2)NC(O)R]Fe-2-(CO)(6) (1, R = Me; 2, R = Ph; 3, R = PhCH2O) were prepared by reactions of the in situ formed (mu-LiSe)(2)Fe-2(CO)(6) with RC(O)N(CH2Cl)(2), whereas the corresponding [2Fe2S] complexes (mu-SCH2)(2)NC6H4R-P]Fe-2(CO)(6) (4, R = CO2Et; 5, R = CH2OH) were produced by reaction of the in situ generated (mu-HS)(2)Fe-2(CO)(6) with aqueous CH2O followed by treatment with p-RC6H4NH2. The parent single-butterfly [2Fe2Se] complex [(mu-SeCH2)(2)NH]Fe-2(CO)(6) (6) could be prepared by reaction of the N-substituted complex 3 with deprotecting reagent BBr3, BF3 center dot OEt2/EtSH, or BF3 center dot OEt2/Me2S, whereas the N-substituted single-butterfly [2Fe2Se] complexes [(mu-SeCH2)(2)NC(O)R]Fe-2(CO)(6) (7, R = Et; 8, R = PhCH2) were produced by reactions of 6 with acylating agents RC(O)Cl in the presence of Et3N. While the known parent single-butterfly [2Fe2S] complex [(mu-SCH2)(2)NH]Fe-2(CO)(6) reacted with 2,6-[ClC(O)](2)C5H3N to afford double-butterfly [2Fe2S] complex [Fe-2(CO)(6)(mu-SCH2)(2)NC(O)](2)(2,6-C5H3N) (9), the new N-hydroxyethyl-substituted single-butterfly [2Fe2Se] complex [(mu-SeCH2)(2)N-(CH2)(2)OH]Fe-2(CO)(6) (10) could be obtained by the in situ reaction of (mu-HSe)(2)Fe-2(CO)(6) with (HOCH2)(2)N(CH2)(2)OH. Interestingly, complex 10 could react with [ClC(O)](2)CH2 or 1,3,5-[ClC(O)](3)C6H3 in the presence of Et3N to give the corresponding double-butterfly [2Fe2Se] complex [Fe-2(CO)(6)(mu-SeCH2)(2)N(CH2)(2)O2C](2)CH2 (11) and triple- butterfly complex [Fe-2(CO)(6)(mu-SeCH2)(2)N(CH2)(2)O2C](3)(1,3,5-C6H3) (12), whereas the known single-butterfly [2Fe2S] complex [(mu-SCH2)(2)N-(CH2)(2)OH]Fe-2(CO)(6) could react with 2,6-[ClC(O)](2)C5H3N and 1,3,5-[ClC(O)](3)C6H3 in the presence of Et3N to afford the corresponding double-butterfly [2Fe2S] complex [Fe-2(CO)(6)(mu-SCH2)(2)N(CH2)(2)O2C](2)(2,6-C5H3N) (13) and triple-butterfly complex [Fe-2(CO)(6)(mu-SCH2)(2)N(CH2)(2)O2C](3)(1,3,5-C6H3) (14), respectively.All the new complexes 1-14 have been characterized by elemental analysis and spectroscopy, as well as by X-ray crystallography for 1-4, 7-9 and 14. In addition, the electrochemical study indicated that complexes 1 and 2 can catalyze the Proton reduction of HOAc to give hydrogen.
• Chalcogenide substitution in the [2Fe] cluster of [FeFe]-hydrogenases conserves high enzymatic activity
  作者：L. Kertess、F. Wittkamp、C. Sommer、J. Esselborn、O. Rüdiger、E. J. Reijerse、E. Hofmann、W. Lubitz、M. Winkler、T. Happe、U.-P. Apfel

  DOI：10.1039/c7dt03785f

  日期：——

  counterparts. In contrast to previous chalcogenide exchange studies, the S to Se exchange herein is not based on a simple reconstitution approach using ionic cluster constituents but on the in vitro maturation with a pre-synthesized selenium-containing [2Fe] mimic. The combination of biological and chemical methods allowed for the creation of a novel [FeFe]-hydrogenase with a [2Fe2Se]-active site which confers

  [FeFe] -Hydrogenases有效地催化了H 2的吸收和释放，这是由于存在无机[6Fe-6S]-辅因子（H-簇）而引起的。该辅助因子由[4Fe–4S]簇与独特的[2Fe]簇耦合而成，在该簇中发生H 2 / H +的催化转化。我们在本文中报道了硒取代的[2Fe]团簇[Fe 2 μ（SeCH 2）2 NH}（CO）4（CN）2 ] 2-（ADSe）的合成及其在体外成功整合到天然蛋白质中的过程[FEFE] -hydrogenases HydA1从支架莱茵衣藻和CPI从巴氏梭菌产生完全活性的酶（HydA1-ADSe和CpI-ADSe）。FT-IR光谱和X射线结构分析证实了活性位点存在结构完整的ADSe。电化学分析表明，含硒的酶比天然酶更倾向于产氢。与以前的硫族化物交换研究相反，本文的S到Se交换不是基于使用离子簇成分的简单重构方法，而是基于预先合成的含硒[2Fe]模拟物的体外成熟。生物