3-(异硫氰酸甲基)庚烷 | 21663-56-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 异硫氰酸盐
• 中文名称: 3-(异硫氰酸甲基)庚烷
• 英文名称: 3-(isothiocyanaomethyl)heptane
• 英文别名: 3-(isothiocyanatomethyl)heptane；2-Ethylhexylisothiocyanat；2-ethylhexyl isothiocyanate；2-ethyl-1-hexyl isothiocyanate
• CAS: 21663-56-9
• 化学式: C₉H₁₇NS
• mdl: MFCD07366406
• 分子量: 171.307
• InChiKey: ZYEYDQLSVHQXDC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.888
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  3-(异硫氰酸甲基)庚烷 在 N,N-二甲基甲酰胺 、 三氯氧磷 作用下， 以 四氢呋喃 为溶剂， 反应 33.0h， 生成 N-(2-ethylhexyl)-4,5-dihydro-1,3-thiazol-2-amine
  参考文献：
  名称：

  Synthesis and spectroscopic analysis of substituted 2-aminothiazolines

  摘要：

  2-Aminothiazolines can exist in two tautomeric species, amino and imino forms, which can theoretically exist as two stereoisomers. Several methods and techniques have been used to evaluate tautomeric process, but in this case N-15 NMR spectroscopy was used due to tautomeric process involves two nitrogen atoms. In this paper, we present the synthesis and a HMBC H-1-N-15 study of four 2-substituted aminothiazolines. It was observed from HMBC contour plot correlation between five membered ring CH2 groups with sp(2) nitrogen around 250 ppm, while aliphatic hydrogen correlates with sp(3) nitrogen around 90 ppm, suggesting that amino form is the major or the unique tautomer present in solution. Theoretical calculations at the M06-2X/cc-pVDZ level were performed and indicated that amino tautomer is slightly more stable (similar to 1 kcal mol(-1)) than imino one. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.12.031
• 作为产物：
  描述：

  二硫化碳 、 2-乙基己胺 在 potassium carbonate 、 三聚氯氰 、 sodium hydroxide 作用下， 以 水 、 二氯甲烷 为溶剂， 反应 1.5h， 以98%的产率得到3-(异硫氰酸甲基)庚烷
  参考文献：
  名称：

  在水性条件下从胺中制备异硫氰酸酯的通用且简便的一锅法。

  摘要：

  在水性条件下，从相应的伯胺中开发了一种通用且简便的一锅法，用于制备各种烷基和芳基异硫氰酸酯。该合成过程涉及从胺底物原位生成二硫代氨基甲酸盐，方法是与 CS(2) 反应，然后用氰尿酸作为脱硫试剂消除形成异硫氰酸盐产物。溶剂的选择对于成功形成二硫代氨基甲酸盐特别是对于高度缺电子的底物具有决定性的重要性。这种新颖且经济的方法适用于扩大规模的活动。

  DOI：

  10.3762/bjoc.8.6

文献信息

• Access to Cyclic <i>N</i>-Trifluoromethyl Ureas through Photocatalytic Activation of Carbamoyl Azides
  作者：Samir Bouayad-Gervais、Christian D.-T. Nielsen、Abdurrahman Turksoy、Theresa Sperger、Kristina Deckers、Franziska Schoenebeck

  DOI：10.1021/jacs.2c02004

  日期：2022.4.6

  We report the mild activation of carbamoyl azides to the corresponding nitrenes using a blue light/[Ir]-catalyzed strategy, which enables stereospecific access to N-trifluoromethyl imidazolidinones and benzimidazolones. These novel structural motifs proved to be highly robust, allowing their downstream diversification. On the basis of our combined computational and experimental studies, we propose

  我们报告了使用蓝光/[Ir] 催化的策略将氨基甲酰基叠氮化物温和活化为相应的氮烯，这使得立体定向获得N-三氟甲基咪唑啉酮和苯并咪唑酮成为可能。这些新颖的结构基序被证明是高度稳健的，允许它们的下游多样化。在我们结合计算和实验研究的基础上，我们建议经历电子与激发的金属催化剂的反弹，包括还原引发的氮损失，然后氧化成相应的氨基甲酰基氮烯和随后的 C-H 插入。
• ADDITIVE FOR POLYMERIZABLE COMPOSITION, POLYMERIZABLE COMPOSITION CONTAINING THE SAME AND USE OF THE POLYMERIZABLE COMPOSITION
  申请人：Ando Tomoyuki

  公开号：US20100286334A1

  公开（公告）日：2010-11-11

  The additive for a polymerizable composition according to the present invention contains a compound represented by the general formula (a). In the general formula (a), R represents a saturated hydrocarbon group having 1 to 3 carbon atoms. M represents Sn, Sb, Bi, or Ge. m represents 0 or 1. R and M are not directly bonded when m is 0. n represents an integer of 1 to 3. X represents a monovalent linking group, and a plurality of X may be the same as or different from each other. When two or more linking groups X are bonded with the metal atom M, the linking groups X may combine together to form a ring.

  本发明的聚合物组成物的添加剂包含由一般式（a）表示的化合物。在一般式（a）中，R表示具有1至3个碳原子的饱和碳氢基团。M表示Sn、Sb、Bi或Ge。m表示0或1。当m为0时，R和M不直接结合。n表示1至3的整数。X表示单价连接基团，多个X可以相同或不同。当两个或更多连接基团X与金属原子M结合时，连接基团X可以组合在一起形成环。
• Direct synthesis by cationic polymerization of nitrogen-containing polymers
  申请人：EXXON CHEMICAL PATENTS INC.

  公开号：EP0349195A2

  公开（公告）日：1990-01-03

  A method is provided for the direct synthesis of novel polymeric materials functionalized with desirable nitrogen-containing functional groups such as terminal azido, cuano, carbonylamino or thiocarbonylamino groups. Polymerization and functionalization occur in a substantially simultaneous manner. All necessary reactants for the functionalization are present when polymerization is initiated. The nitrogen-containing functional group is provided as a part of a molecule having a release moiety which is preferably resonance stabilized or of tertiary alkyl type and which acts to aid the nitrogen-containing species in functioning as a leaving group.

  本发明提供了一种直接合成新型聚合物材料的方法，该材料具有理想的含氮官能团，如末端叠氮基、氨基、羰基氨基或硫代羰基氨基。聚合和官能化基本上是同时进行的。聚合开始时，官能化所需的所有反应物都已存在。含氮官能团是作为分子的一部分提供的，该分子具有释放基，释放基最好是共振稳定的或叔烷基类型的，其作用是帮助含氮物质作为离去基团发挥作用。
• THIOEPOXY BASED POLYMERIZABLE COMPOSITION AND METHOD FOR PRODUCTION THEREOF
  申请人：MITSUI CHEMICALS, INC.

  公开号：EP1484352A1

  公开（公告）日：2004-12-08

  A polymerizable composition and a manufacturing method thereof are provided, in which the composition is capable of meeting requirements of overcoming decrease in production yield of a resin composed of a thioepoxy compound, the decrease being caused by variations in refractive index, hue, and optical strain. In a polymerizable composition containing a compound having at least one structure represented by the above formula (where R1 represents a hydrocarbon having 1 to 10 carbon atoms, R2, R3, and R4 each represent a hydrocarbon group having 1 to 10 carbon atoms or a hydrogen atom.), the total of a thioepoxy compound A, which has at least one structure represented by formula (2) and at least one structure represented by formula (3), and a thioepoxy compound B, which has at least one structure represented by formula (4) and at least one structure represented by formula (3), is 4 mass percent or less with respect to the total mass of the polymerizable composition. A polymerizable composition and a manufacturing method thereof are provided, in which the composition is capable of meeting requirements of overcoming decrease in production yield of a resin composed of a thioepoxy compound, the decrease being caused by variations in refractive index, hue, and optical strain. In a polymerisable composition containing a compound having at least one structure represented by the above formula (where R1 represents a hydrocarbon having 1 to 10 carbon atoms, R2, R3, and R4 each represent a hydrocarbon group having 1 to 10 carbon atoms or a hydrogen atom.), the total of a thioepoxy compound A, which has at least one structure represented by formula (2) and at least one structure represented by formula (3), and a thioepoxy compound B, which has at least one structure represented by formula (4) and at least one structure respresented by formula (3), is 4 mass precent or less with respect to the total mass of the polymerizable composition.

  本发明提供了一种可聚合组合物及其制造方法，其中的组合物能够满足克服由硫环氧化合物组成的树脂产量下降的要求，这种下降是由折射率、色调和光学应变的变化引起的。 在含有至少一种具有上式结构的化合物的可聚合组合物中（其中 R1 代表具有 1 至 10 个碳原子的烃，R2、R3 和 R4 分别代表具有 1 至 10 个碳原子的烃基或氢原子。)，硫环氧化合物 A（至少具有一种由式（2）表示的结构和至少一种由式（3）表示的结构）和硫环氧化合物 B（至少具有一种由式（4）表示的结构和至少一种由式（3）表示的结构）的总质量占可聚合组合物总质量的 4%或更少。 本发明提供了一种可聚合组合物及其制造方法，其中的组合物能够满足克服由硫环氧化合物组成的树脂产量下降的要求，这种下降是由折射率、色调和光学应变的变化引起的。 在含有至少一种具有上式结构的化合物的可聚合组合物中（其中 R1 代表具有 1 至 10 个碳原子的烃，R2、R3 和 R4 分别代表具有 1 至 10 个碳原子的烃基或氢原子。)，硫环氧化合物 A（至少具有一种由式（2）表示的结构和至少一种由式（3）表示的结构）和硫环氧化合物 B（至少具有一种由式（4）表示的结构和至少一种由式（3）表示的结构）的总质量占可聚合组合物总质量的 4%或更少。
• POLYMERIZABLE COMPOSITION CONTAINING NOVEL CYCLIC SULFUR COMPOUND AND RESIN OBTAINED BY CURING THE POLYMERIZABLE COMPOSITION
  申请人：MITSUI CHEMICALS, INC.

  公开号：EP1482002A1

  公开（公告）日：2004-12-01

  A sulfur-containing compound has a structure represented by formula (1): (wherein R1 represents a hydrogen atom, a reactive terminal group, a straight, branched or cyclic alkyl group having 1 to 10 carbon atoms and a reactive terminal group or its thia derivative thereof, an aryl group, or an aralkyl group; Y represents an oxygen atom, a sulfur atom, a selenium atom, or a tellurium atom; R represents a substituted or unsubstituted bivalent hydrocarbon group having 1 to 10 carbon atoms, which may be thianated; n represents an integer of 0 to 3; X1 is substituted for any one of groups R2 to R7 of a partial structure represented by formula (2) in which the groups R2 to R7 other than the group substituted by X1 are independently a hydrogen atom or a substituted or unsubstituted monovalent hydrocarbon group having 1 to 10 carbon atoms; and R1 is not a group having a (meth)acryl group when Y is an oxygen atom.) The compound has a high refractive index and high Abbe's number, and produces a resin having excellent impact resistance.

  含硫化合物具有由式(1)表示的结构： (其中 R1 代表氢原子、活性末端基团、具有 1 至 10 个碳原子的直链、支链或环状烷基和活性末端基团或其噻吩衍生物、芳基或芳烷基；Y 代表氧原子、硫原子、硒原子或碲原子；R 代表具有 1 至 10 个碳原子的取代或未取代的二价烃基，可被噻烷化；n 代表 0 至 3 的整数；X1 被式(2)所代表的部分结构的基团 R2 至 R7 中的任一个基团取代，其中除被 X1 取代的基团外，R2 至 R7 独立地为氢原子或具有 1 至 10 个碳原子的取代或未取代的一价烃基；当 Y 为氧原子时，R1 不是具有(甲基)丙烯酰基的基团。) 该化合物具有高折射率和高阿贝数，可制成具有优异抗冲击性的树脂。