4-氯-2-氟-1-异硫氰基苯 | 68034-69-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-氯-2-氟-1-异硫氰基苯
• 英文名称: 4-chloro-2-fluoro-phenyl isothiocyanate
• 英文别名: 2-fluoro-4-chlorophenyl isothiocyanate；4-chloro-2-fluorophenyl isothiocyanate；4-chloro-2-fluorophenylisothiocyanate；4-chloro-2-fluoro-1-isothiocyanatobenzene
• CAS: 68034-69-5
• 化学式: C₇H₃ClFNS
• 分子量: 187.625
• InChiKey: YIIRTODHWQCPPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-氯-2-氟-1-异硫氰基苯 在 mercury(II) oxide 作用下， 以 甲醇 、 乙醇 、 丙酮 为溶剂， 反应 32.0h， 生成 N-(4-chloro-2-fluorophenyl)-6,7-difluoro-1,3-benzoxazol-2-amine
  参考文献：
  名称：

  Syntheses, structures and bioactivities of fluorine-containing phenylimino-thia(oxa)zolidine derivatives as agricultural bioregulators

  摘要：

  From insight into the structure of trehazolin as trehalase inhibitor, six series of fluorine-containing phenylimino-thiazolidines (oxazolidines) derivatives were designed and prepared through a convenient synthesis of fluoroaryl isothiocyanate and a one-pot facile synthesis in high yield of fluorophenyl aminobenzoxazoles by cyclodesulfurization. The structures of the target compounds were confirmed with using IR, NMR, MS and elemental analysis. Their X-ray crystal analysis suggested that there were novel intermolecular (sp(2)CF(...)H(3)C-) and intramolecular (sp(2)CF(...)HN) hydrogen bonds between the fluorine atom on benzene ring and hydrogen atom of methyl group or amino group on five-membered heterocycle. Their fungicidal activities against Rhizoctonia solani and Pyricuraria oryzae at 100 ppm were determined. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2004.09.002
• 作为产物：
  描述：

  硫光气 、 4-氯-2-氟苯胺 以 氯苯 为溶剂， 生成 4-氯-2-氟-1-异硫氰基苯
  参考文献：
  名称：

  Substituted N-aryl nitrogen-containing heterocyclic compounds

  摘要：

  本发明涉及一种新的取代N-芳基含氮杂环化合物，其一般式为（I）##STR1##以及与公式（I）中的取代N-芳基含氮杂环化合物同分异构体的化合物，其公式为（Ia）和（Ib）##STR2##其中Q1，Q2，R1，R2和Ar在说明中给出了它们的含义，本发明还涉及它们的制备方法及其作为除草剂的用途。

  公开号：

  US06162765A1

文献信息

• Hexahydroisoindol derivatives, and their production and use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US04409018A1

  公开（公告）日：1983-10-11

  Novel compounds of the formula ##STR1## wherein R is a halogen, Q is hydrogen, a substituted or unsubstituted hydrocarbon, ##STR2## (wherein R.sub.1 is a substituted or unsubstituted hydrocarbon or ##STR3## R.sub.2 is hydrogen or a substituted or unsubstituted hydrocarbon, R.sub.3 is a substituted or unsubstituted hydrocarbon, R.sub.4 is a lower alkyl group, X is oxygen or an imino group which may be substituted by a lower alkyl, and each of Y and Z is oxygen or sulfur); which are useful as herbicides.

  本发明涉及一种新化合物，其化学式为##STR1##其中，R为卤素，Q为氢、取代或未取代的碳氢化合物，##STR2##（其中R.sub.1为取代或未取代的碳氢化合物或##STR3##，R.sub.2为氢或取代或未取代的碳氢化合物，R.sub.3为取代或未取代的碳氢化合物，R.sub.4为低碳烷基，X为氧或可被低碳烷基取代的亚胺基，Y和Z中的每一个为氧或硫）；其可用作除草剂。
• A concise construction of 12H-benzo[4,5]thiazolo[2,3-b]quinazolin-12-ones via an unusual TBHP/Na₂CO₃ promoted cascade oxidative cyclization and interrupted Dimroth rearrangement
  作者：Zhi-Wen Zhou、Feng-Cheng Jia、Cheng Xu、Shi-Fen Jiang、Yan-Dong Wu、An-Xin Wu

  DOI：10.1039/c6cc09376k

  日期：——

  An interrupted Dimroth rearrangement was merged into the oxidative cyclization between isatins and 2-haloaryl isothiocyanates, giving 12H-benzo[4,5]thiazolo[2,3-b]quinazolin-12-one derivatives.

  一种中断的Dimroth重排反应被合并到异色酮和2-卤代芳基异硫氰酸酯之间的氧化环化反应中，形成12H-苯并[4,5]噻唑并[2,3-b]喹唑啉-12-酮衍生物。
• Hexahydroisoindol derivatives, process for producing said compounds and herbicides containing said compounds
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0041256A1

  公开（公告）日：1981-12-09

  Novel compounds of the formula wherein R is a halogen, Q is hydrogen, a substituted or unsubstituted hydrocarbon, R1S, R2CO, (wherein R1 is a substituted or unsubstituted hydrocarbon or R2 is hydrogen or a substituted or unsubstituted hydrocarbon, R3 is a substituted or unsubstituted hydrocarbon, R4 is a lower alkyl group, X is oxygen or an imino group which may be substituted by a lower alkyl, and each of Y and Z is oxygen or sulfur); which are useful as herbicides.

  式中的新型化合物 其中 R 是卤素，Q 是氢、取代或未取代的烃、R1S、R2CO、 (其中 R1 是取代或未取代的烃或 R2是氢或取代或未取代的烃，R3是取代或未取代的烃，R4是低级烷基，X是氧或可被低级烷基取代的亚氨基，Y和Z各自是氧或硫)；这些化合物可用作除草剂。
• Hexahydroisoindole derivatives, process for producing said compounds and herbicides containing said compounds
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP0040849A1

  公开（公告）日：1981-12-02

  A novel hexahydroisoindole derivative of the formula, (R is a halogen atom) which can be produced by dehydration of the corresponding 3a-hydroxy-octahydroisioindole derivative or by reaction of the corresponding 3-chloro-hexahydroisoindole with a thiol sulfonate The derivative is useful as an intermediate for producing a compound having a substituted or unsubstituted thiol group at 3-position and can be utilized as a herbicide possessing low toxicity to crops and animal.

  一种新型六氢异吲哚衍生物，其式如下 (R为卤素原子），可通过相应的3a-羟基-八氢异吲哚衍生物脱水或相应的3-氯-六氢异吲哚与硫醇磺酸盐反应制得。 该衍生物可用作生产 3 位上具有取代或未取代巯基的化合物的中间体，并可用作对农作物和动物毒性低的除草剂。
• 4-Aryl-1,2,4-Triazolidindionderivate und ihre Verwendung als Herbizide
  申请人：BAYER AG

  公开号：EP1120411A2

  公开（公告）日：2001-08-01

  Die Erfindung betrifft neue substituierte N-Aryl-Stickstoffheterocyclen der allgemeinen Formel (I) in welcher Q1, Q2, R1, R2 und Ar die in der Beschreibung genannten Bedeutungen haben, Verfahren zu ihrer Herstellung sowie ihre Verwendung als Herbizide.

  本发明涉及通式（I）的新取代 N-芳基氮杂环 其中 Q1、Q2、R1、R2 和 Ar 具有描述中给出的含义、 其制备方法及其作为除草剂的用途。