2-[3-ethoxycarbonylmethyl-6-fluoro-2(3H)-benzothiazolon-5-yl]4,5,6,7-tetrahydro-2H-isoindole-1,3-dione | 112730-89-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-[3-ethoxycarbonylmethyl-6-fluoro-2(3H)-benzothiazolon-5-yl]4,5,6,7-tetrahydro-2H-isoindole-1,3-dione
• 英文别名: ethyl 2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-6-fluoro-2-oxo-1,3-benzothiazol-3-yl]acetate
• CAS: 112730-89-9
• 化学式: C₁₉H₁₇FN₂O₅S
• 分子量: 404.419
• InChiKey: NKAVRMBUFQVXQE-UHFFFAOYSA-N

物化性质

• 熔点：
  155.5-156.5 °C
• 沸点：
  602.1±65.0 °C(predicted)
• 密度：
  1.53±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  109
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-(6-fluoro-2-oxo-3H-1,3-benzothiazol-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione 生成 2-[3-ethoxycarbonylmethyl-6-fluoro-2(3H)-benzothiazolon-5-yl]4,5,6,7-tetrahydro-2H-isoindole-1,3-dione
  参考文献：
  名称：

  KUMEH, TOEXIKO;ITSUSIMA, TOSIDZIMA;KAMOTI, SYUDZO;YANAGI, AKIXIKO;YAGI, S+

  摘要：

  DOI：

文献信息

• Benzothiazolones, and their production and use as herbicides
  申请人：Sumitomo Chemical Company, Limited

  公开号：US04720297A1

  公开（公告）日：1988-01-19

  A compound of the formula: ##STR1## wherein R is a hydrogen atom, a C.sub.1 -C.sub.5 alkyl group, a C.sub.3 -C.sub.4 alkenyl group, a C.sub.3 -C.sub.4 alkynyl group, a halo(C.sub.1 -C.sub.4)alkyl group, a halo(C.sub.3 -C.sub.4)alkenyl group, a halo(C.sub.3 -C.sub.4)alkynyl group, a C.sub.1 -C.sub.2 alkoxy(C.sub.1 -C.sub.2)alkyl group, a C.sub.1 -C.sub.2 alkoxy(C.sub.1 -C.sub.2)alkoxy(C.sub.1 -C.sub.2)alkyl group, a cinnamyl group, a cyano(C.sub.1 -C.sub.3)alkyl group, a carboxy(C.sub.1 -C.sub.3)alkyl group, a C.sub.1 -C.sub.5 alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a halo(C.sub.1 -C.sub.5)alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a C.sub.1 -C.sub.2 alkoxy(C.sub.1 -C.sub.2)alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a C.sub.1 -C.sub.5 alkoxycarbonyl(C.sub.1 -C.sub.2)alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a cyclo(C.sub.3 -C.sub.6)alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a C.sub.1 -C.sub.5 alkylaminocarbonyl(C.sub.1 -C.sub. 3)alkyl group or a di(C.sub.1 -C.sub.5)alkylaminocarbonyl(C.sub.1 -C.sub.3)alkyl group, which is useful as a herbicide.

  一种化合物的化学式如下：##STR1## 其中R是氢原子，C.sub.1-C.sub.5烷基，C.sub.3-C.sub.4烯基基团，C.sub.3-C.sub.4炔基基团，卤代(C.sub.1-C.sub.4)烷基，卤代(C.sub.3-C.sub.4)烯基基团，卤代(C.sub.3-C.sub.4)炔基基团，C.sub.1-C.sub.2烷氧基(C.sub.1-C.sub.2)烷基，C.sub.1-C.sub.2烷氧基(C.sub.1-C.sub.2)烷氧基(C.sub.1-C.sub.2)烷基，肉桂基，氰基(C.sub.1-C.sub.3)烷基，羧基(C.sub.1-C.sub.3)烷基，C.sub.1-C.sub.5烷氧羰基(C.sub.1-C.sub.3)烷基，卤代(C.sub.1-C.sub.5)烷氧羰基(C.sub.1-C.sub.3)烷基，C.sub.1-C.sub.2烷氧基(C.sub.1-C.sub.2)烷氧羰基(C.sub.1-C.sub.3)烷基，C.sub.1-C.sub.5烷氧羰基(C.sub.1-C.sub.2)烷氧羰基(C.sub.1-C.sub.3)烷基，环(C.sub.3-C.sub.6)烷氧羰基(C.sub.1-C.sub.3)烷基，C.sub.1-C.sub.5烷基氨基羰基(C.sub.1-C.sub.3)烷基或二(C.sub.1-C.sub.5)烷基氨基羰基(C.sub.1-C.sub.3)烷基，该化合物可用作除草剂。
• Benzothiazolones, and their production and use
  申请人：Sumitomo Chemical Company, Limited

  公开号：US04888428A1

  公开（公告）日：1989-12-19

  A compound of the formula: ##STR1## wherein R is a hydrogen atom, a C.sub.1 -C.sub.5 alkyl group, a C.sub.3 -C.sub.4 alkenyl group, a C.sub.3 -C.sub.4 alkynyl group, a halo(C.sub.1 -C.sub.4)alkyl group, a halo(C.sub.3 -C.sub.4)alkenyl group, a halo(C.sub.3 -C.sub.4)alkynyl group, a C.sub.1 -C.sub.2 alkoxy(C.sub.1 -C.sub.2) alkyl group, a C.sub.1 -C.sub.2 alkoxy(C.sub.1 -C.sub.2)alkoxy(C.sub.1 -C.sub.2)alkyl group, a cinnamyl group, a cyano(C.sub.1 -C.sub.3)alkyl group, a carboxy(C.sub.1 -C.sub.3)alkyl group, a C.sub.1 -C.sub.5 alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a halo(C.sub.1 -C.sub.5)alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a C.sub.1 -C.sub.2 alkoxyalkoxycarbonyl(C.sub. 1 -C.sub.3)alkyl group, a C.sub.1 -C.sub.2 alkoxy (C.sub.1 -C.sub.2)alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a C.sub.1 -C.sub.5 alkoxycarbonyl(C.sub.1 -C.sub.2)-alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a cyclo(C.sub.3 -C.sub.6)alkoxycarbonyl(C.sub.1 -C.sub.3)alkyl group, a C.sub.1 -C.sub.5 alkylaminocarbonyl(C.sub.1 -C.sub.3)alkyl group or a di-(C.sub.1 -C.sub.5)alkylaminocarbonyl(C.sub.1 -C.sub.3)alkyl group and A is an amino group or a nitro group, is disclosed. These compounds are useful as intermediates in the synthetic of benzothiazolone herbicides.

  公式为：##STR1## 其中R为氢原子、C.sub.1-C.sub.5烷基、C.sub.3-C.sub.4烯基、C.sub.3-C.sub.4炔基、卤代(C.sub.1-C.sub.4)烷基、卤代(C.sub.3-C.sub.4)烯基、卤代(C.sub.3-C.sub.4)炔基、C.sub.1-C.sub.2烷氧基(C.sub.1-C.sub.2)烷基、C.sub.1-C.sub.2烷氧基(C.sub.1-C.sub.2)烷氧基(C.sub.1-C.sub.2)烷基、肉桂基、氰基(C.sub.1-C.sub.3)烷基、羧基(C.sub.1-C.sub.3)烷基、C.sub.1-C.sub.5烷氧羰基(C.sub.1-C.sub.3)烷基、卤代(C.sub.1-C.sub.5)烷氧羰基(C.sub.1-C.sub.3)烷基、C.sub.1-C.sub.2烷氧基烷氧羰基(C.sub.1-C.sub.3)烷基、C.sub.1-C.sub.2烷氧基(C.sub.1-C.sub.2)烷氧羰基(C.sub.1-C.sub.3)烷基、C.sub.1-C.sub.5烷氧羰基(C.sub.1-C.sub.2)-烷氧羰基(C.sub.1-C.sub.3)烷基、环(C.sub.3-C.sub.6)烷氧羰基(C.sub.1-C.sub.3)烷基、C.sub.1-C.sub.5烷基氨基羰基(C.sub.1-C.sub.3)烷基或二-(C.sub.1-C.sub.5)烷基氨基羰基(C.sub.1-C.sub.3)烷基，A为氨基或硝基。这些化合物可用作苯并噻唑酮除草剂合成中间体。
• HAGA, TORU;NAGANO, EIKI;SATO, RYO;MORITA, KOUICHI
  作者：HAGA, TORU、NAGANO, EIKI、SATO, RYO、MORITA, KOUICHI

  DOI：——

  日期：——
• KUMEH, TOEXIKO;ITSUSIMA, TOSIDZIMA;KAMOTI, SYUDZO;YANAGI, AKIXIKO;YAGI, S+
  作者：KUMEH, TOEXIKO、ITSUSIMA, TOSIDZIMA、KAMOTI, SYUDZO、YANAGI, AKIXIKO、YAGI, S+

  DOI：——

  日期：——
• HAGA, TORU;NAGANO, EIKI;SATO, RYO;MORITS, KOUICHI
  作者：HAGA, TORU、NAGANO, EIKI、SATO, RYO、MORITS, KOUICHI

  DOI：——

  日期：——