2,2,2-Trichloro-N-(imino-phenyl-methyl)-acetamidine | 67172-66-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,2,2-Trichloro-N-(imino-phenyl-methyl)-acetamidine
• CAS: 67172-66-1
• 化学式: C₉H₈Cl₃N₃
• 分子量: 264.5
• InChiKey: VOHYOTLNOQFHJS-UHFFFAOYSA-N

物化性质

• 沸点：
  270.8±50.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  62.2
• 氢给体数：
  2
• 氢受体数：
  1

文献信息

• [EN] NEW TRIAZINE AS PHOTO INITIATORS AND THEIR PREPARATION<br/>[FR] NOUVEAUX PHOTO-INITIATEURS EN TRIAZINE ET LEUR PRÉPARATION
  申请人：COVESTRO DEUTSCHLAND AG

  公开号：WO2016207161A1

  公开（公告）日：2016-12-29

  The present invention relates to new triazine photoinitiators, a new process for their preparation, and a photopolymer composition comprising a photopolymerizable component and the new triazine photoinitiators. Further aspects of the present invention are a photopolymer comprising said photopolymer composition, a holographic medium which comprises such a photopolymer, a hologram comprising the holographic medium, and a device such a display, chip card, security document, bank note and / or holographic optical element comprising said hologram.

  本发明涉及新的三嗪光引发剂，其制备的新工艺，以及包括光聚合组分和新的三嗪光引发剂的光聚合物组合物。本发明的进一步方面包括包括所述光聚合物组合物的光聚合物，包括这样一种光聚合物的全息介质，包括全息介质的全息图，以及包括所述全息图的显示器、芯片卡、安全文件、纸币和/或全息光学元件的装置。
• Dispersion in Crystal Structures of 1-Chloro-3-aryl-5-trihalomethyl-1λ4,2,4,6-thiatriazines: Towards an Understanding of the Supramolecular Organization of Covalent Thiazyl Chlorides
  作者：René T. Boeré、Savini Suduweli Kondage、Tracey L. Roemmele

  DOI：10.1055/a-2071-4235

  日期：2023.6

  which do not vary in an expected manner with R. Normal population analysis charges computed by B3LYP-D3/6-311++G(d,p) DFT methods show small variations, and entirely as expected from the inductive effects of R. Gas-phase minimization of the dimers with M06-2X/aug-cc-pVDZ or B3LYP-D3/6-311++G(d,p) methods, with full counterpoise correction, replicate the experimental geometries for the 5-CF3, the 5-CCl3/CH3OC6H4

  五种新的1-chloro-3-aryl-5-trichloromethyl-1λ 4 ,2,4,6-thiatriazines, aryl = 4-RC 6 H 4 - (R = CH 3 O, CH 3 , H, Cl的合成和 CF 3 ), 报告了完整的表征。所有的单晶 X 射线衍射结构测定，以及同样具有 R = CF 3的 5-CF 3类似物，以及由 Hirshfeld 原子精修产生的模型，产生了高精度结构。所有六个样本都形成具有定义中心对称 δ+ S···N δ− } 2短接触的横向二聚体motif，相互作用距离从 3.0473(9) 到 3.422(3) Å，不会随 R 以预期的方式变化。由 B3LYP-D3/6-311++G(d,p) DFT 计算的正常群体分析费用方法显示出微小的变化，完全符合 R 的感应效应的预期。使用 M06-2X/aug-cc-pVDZ 或 B3LYP-D3/6-311++G(d
• Kornuta, P. P.; Kolotilo, N. V.; Markovskii, L. N., Journal of general chemistry of the USSR, 1982, vol. 52, # 12, p. 2418 - 2421
  作者：Kornuta, P. P.、Kolotilo, N. V.、Markovskii, L. N.

  DOI：——

  日期：——
• Five related<i>N</i>′-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamides
  作者：René T. Boeré、Tracey L. Roemmele、Savini Suduweli Kondage、Jiamin Zhou、Masood Parvez

  DOI：10.1107/s0108270111023985

  日期：2011.8.15

  In the solid state, 4-methoxy-N'-(2,2,2-trichloroethanimidoyl)benzene-1-carboximidamide, C10H10Cl3N3O, (I), N'-(2,2,2-trichloroethanimidoyl) benzene-1-carboximidamide, C9H8Cl3N3, (II), 4-chloro-N'-(2,2,2-trichloroethanimidoyl) benzene-1-carboximidamide, C9H7Cl4N3, (III), 4-bromo-N'-(2,2,2-trichloroethanimidoyl) benzene-1-carboximidamide, C9H7BrCl3N3, (IV), and 4-trifluoromethyl-N'-(2,2,2-trichloroethanimidoyl) benzene-1-carboximidamide, C10H7Cl3F3N3, (V), display strong intramolecular N-H center dot center dot center dot N hydrogen bonding across the chelate ring and also intramolecular N-H center dot center dot center dot Cl contacts. Additional intermolecular hydrogen bonds link the molecules into chains, double chains or sheets in all cases except for compound (V). For compound (II), there are three independent molecules per asymmetric unit.
• Kornuta, P. P.; Derii, L. I.; Markovskii, L. N., Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, p. 1130 - 1134
  作者：Kornuta, P. P.、Derii, L. I.、Markovskii, L. N.

  DOI：——

  日期：——