2-bromo-7-(4-bromo-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-chloro-6-fluorobenzothiazole | 247259-01-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 2-bromo-7-(4-bromo-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-chloro-6-fluorobenzothiazole
• 英文别名: 2-Bromo-7-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-chloro-6-fluoro-1,3-benzothiazole
• CAS: 247259-01-4
• 化学式: C₁₂H₅Br₂ClF₃N₃OS
• 分子量: 491.513
• InChiKey: ZFGPUYOPVKKPAU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  68.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-bromo-7-(4-bromo-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-chloro-6-fluorobenzothiazole 以 甲醇 、 乙酸乙酯 为溶剂， 生成 7-(4-Bromo-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-chloro-6-fluoro-2-methoxybenzothiazole
  参考文献：
  名称：

  Substituted (4-brompyrazole-3-yl) benzazoles

  摘要：

  取代的(4-溴吡唑-3-基)苯并唑类化合物I及其盐，其中R1=H，C1-C4-烷基，C1-C4-卤代烷基；R2=CN，Cl-C4-烷基，C1-C4-卤代烷基，C1-C4-烷氧基，C1-C4-卤代烷氧基，C1-C4-烷基硫醚，C1-C4-卤代烷基硫醚，C1-C4-烷基亚砜基，C1-C4-卤代烷基亚砜基，C1-C4-烷基砜基，C1-C4-卤代烷基砜基；R4=H，卤素；R5=H，CN，卤素，C1-C4-烷基，C1-C4-卤代烷基，C1-C4-烷氧基或C1-C4-卤代烷氧基；Z=—NHC(XR6)—O—或—NHC(XR6)—S—，通过氮、氧或硫连接到α位；X=化学键，氧，硫，—S(O)—，—SO2—，—NH—或—N(R7)—；R6，R7=Cl-C6-烷基，Cl-C6-卤代烷基，氰基-Cl-C4-烷基，羟基-C1-C4-烷基，C3-C6-烯基，氰基-C3-C6-烯基，C3-C6-卤代烯基，C3-C6-炔基，氰基-C3-C6-炔基，C3-C6-卤代炔基，C1-C4-烷氧基-C1-C4-烷基，C1-C4-卤代烷氧基-C1-C4-烷基，C3-C4-烯氧基-C1-C4-烷基，C3-C4-炔氧基-C1-C4-烷基，C3-C8-环烷氧基-C1-C4-烷基，氨基-Cl-C4-烷基，C1-C4-烷基氨基-C1-C4-烷基，二(C1-C4-烷基)氨基-C1-C4-烷基，Cl-C4-烷硫基-C1-C4-烷基，C1-C4-卤代烷硫基-C1-C4-烷基，C3-C4-烯基硫基-C1-C4-烷基，C3-C4-炔基硫基-C1-C4-烷基，C1-C4-烷基亚砜基-Cl-C4-烷基，C1-C4-卤代烷基亚砜基-C1-C4-烷基，C3-C4-烯基亚砜基-C1-C4-烷基，C3-C4-炔基亚砜基-C1-C4-烷基，C1-C4-烷基砜基-C1-C4-烷基，C1-C4-卤代烷基砜基-C1-C4-烷基，C3-C4-烯基砜基-C1-C4-烷基，C3-C4-炔基砜基-C1-C4-烷基，羟基羰基-C1-C4-烷基，C1-C4-烷氧基羰基-C1-C4-烷基，可能带有氰基或C1-C4-烷氧基羰基，C1-C4-烷基硫基羰基-C1-C4-烷基，氨基羰基-C1-C4-烷基，C1-C4-烷基氨基羰基-C1-C4-烷基，二(C1-C4-烷基)氨基羰基-C1-C4-烷基，二(C1-C4-烷基)膦基-C1-C4-烷基，C1-C4-烷氧基亚胺基-C1-C4-烷基，C3-C4-烯氧基亚胺基-C1-C4-烷基，未取代或取代的C3-C8-环烷基，C3-C8-环烷基-C1-C4-烷基，苯基，苯基-C1-C4-烷基，3-到7-成员杂环基或杂环基-C1-C4-烷基，其中每个环烷基和每个杂环基环可能含有CO或CS环成员；如果X=化学键，—O—，—S—，—NH—或—N(R7)—，R6还可以是C1-C4-烷基羰基，C1-C4-卤代烷基羰基，C1-C4-烷氧基羰基，C1-C4-烷基砜基或C1-C4-卤代烷基砜基；如果X=化学键，R6还可以是CN，SH，NH2，卤素，—CH2—CH(卤素)-R8，—CHCH—R8或—CHC(卤素)-R8，其中R8=COOH，C1-C4-烷氧基羰基，C1-C4-烷基硫基羰基，CONH2，C1-C4-烷基氨基羰基，二(C1-C4-烷基)氨基羰基或二(C1-C4-烷基)膦基；或R6+R7=未取代或取代的1,3-丙二烯，四亚甲基，五亚甲基或乙烯氧乙烯链。用途：作为除草剂；用于植物的干燥/脱叶。

  公开号：

  US06482774B1
• 作为产物：
  描述：

  亚硝酸特丁酯 、 2-Amino-7-(4-bromo-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-chloro-6-fluorobenzothiazole 在 溴化亚铜 sodium bromide 作用下， 以 乙腈 为溶剂， 生成 2-bromo-7-(4-bromo-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-chloro-6-fluorobenzothiazole
  参考文献：
  名称：

  Substituted (4-brompyrazole-3-yl) benzazoles

  摘要：

  取代的(4-溴吡唑-3-基)苯并唑类化合物I及其盐，其中R1=H，C1-C4-烷基，C1-C4-卤代烷基；R2=CN，Cl-C4-烷基，C1-C4-卤代烷基，C1-C4-烷氧基，C1-C4-卤代烷氧基，C1-C4-烷基硫醚，C1-C4-卤代烷基硫醚，C1-C4-烷基亚砜基，C1-C4-卤代烷基亚砜基，C1-C4-烷基砜基，C1-C4-卤代烷基砜基；R4=H，卤素；R5=H，CN，卤素，C1-C4-烷基，C1-C4-卤代烷基，C1-C4-烷氧基或C1-C4-卤代烷氧基；Z=—NHC(XR6)—O—或—NHC(XR6)—S—，通过氮、氧或硫连接到α位；X=化学键，氧，硫，—S(O)—，—SO2—，—NH—或—N(R7)—；R6，R7=Cl-C6-烷基，Cl-C6-卤代烷基，氰基-Cl-C4-烷基，羟基-C1-C4-烷基，C3-C6-烯基，氰基-C3-C6-烯基，C3-C6-卤代烯基，C3-C6-炔基，氰基-C3-C6-炔基，C3-C6-卤代炔基，C1-C4-烷氧基-C1-C4-烷基，C1-C4-卤代烷氧基-C1-C4-烷基，C3-C4-烯氧基-C1-C4-烷基，C3-C4-炔氧基-C1-C4-烷基，C3-C8-环烷氧基-C1-C4-烷基，氨基-Cl-C4-烷基，C1-C4-烷基氨基-C1-C4-烷基，二(C1-C4-烷基)氨基-C1-C4-烷基，Cl-C4-烷硫基-C1-C4-烷基，C1-C4-卤代烷硫基-C1-C4-烷基，C3-C4-烯基硫基-C1-C4-烷基，C3-C4-炔基硫基-C1-C4-烷基，C1-C4-烷基亚砜基-Cl-C4-烷基，C1-C4-卤代烷基亚砜基-C1-C4-烷基，C3-C4-烯基亚砜基-C1-C4-烷基，C3-C4-炔基亚砜基-C1-C4-烷基，C1-C4-烷基砜基-C1-C4-烷基，C1-C4-卤代烷基砜基-C1-C4-烷基，C3-C4-烯基砜基-C1-C4-烷基，C3-C4-炔基砜基-C1-C4-烷基，羟基羰基-C1-C4-烷基，C1-C4-烷氧基羰基-C1-C4-烷基，可能带有氰基或C1-C4-烷氧基羰基，C1-C4-烷基硫基羰基-C1-C4-烷基，氨基羰基-C1-C4-烷基，C1-C4-烷基氨基羰基-C1-C4-烷基，二(C1-C4-烷基)氨基羰基-C1-C4-烷基，二(C1-C4-烷基)膦基-C1-C4-烷基，C1-C4-烷氧基亚胺基-C1-C4-烷基，C3-C4-烯氧基亚胺基-C1-C4-烷基，未取代或取代的C3-C8-环烷基，C3-C8-环烷基-C1-C4-烷基，苯基，苯基-C1-C4-烷基，3-到7-成员杂环基或杂环基-C1-C4-烷基，其中每个环烷基和每个杂环基环可能含有CO或CS环成员；如果X=化学键，—O—，—S—，—NH—或—N(R7)—，R6还可以是C1-C4-烷基羰基，C1-C4-卤代烷基羰基，C1-C4-烷氧基羰基，C1-C4-烷基砜基或C1-C4-卤代烷基砜基；如果X=化学键，R6还可以是CN，SH，NH2，卤素，—CH2—CH(卤素)-R8，—CHCH—R8或—CHC(卤素)-R8，其中R8=COOH，C1-C4-烷氧基羰基，C1-C4-烷基硫基羰基，CONH2，C1-C4-烷基氨基羰基，二(C1-C4-烷基)氨基羰基或二(C1-C4-烷基)膦基；或R6+R7=未取代或取代的1,3-丙二烯，四亚甲基，五亚甲基或乙烯氧乙烯链。用途：作为除草剂；用于植物的干燥/脱叶。

  公开号：

  US06482774B1

文献信息

• SUBSTITUIERTE (4-BROMPYRAZOL-3-YL)BENZAZOLE
  申请人：BASF AKTIENGESELLSCHAFT

  公开号：EP1076660B1

  公开（公告）日：2002-06-26
• US6482774B1
  申请人：——

  公开号：US6482774B1

  公开（公告）日：2002-11-19
• Substituted (4-brompyrazole-3-yl) benzazoles
  申请人：BASF Aktiengesellschaft

  公开号：US06482774B1

  公开（公告）日：2002-11-19

  Substituted (4-bromopyrazol-3-yl)benzazoles I and their salts where R1=H, C1-C4-alkyl, C1-C4-haloalkyl; R2=CN, Cl-C4-alkyl, C1-C4-haloalkyl, C1-C4-alkoxy, C1-C4-haloalkoxy, C1-C4-alkylthio, C1-C4-haloalkylthio, C1-C4-alkylsulfinyl, C1-C4-haloalkylsulfinyl, C1-C4-alkylsulfonyl, C1-C4-haloalkylsulfonyl; R4=H, halogen; R5=H, CN, halogen, C1-C4-alkyl, C1-C4-haloalkyl, C1-C4-alkoxy or C1-C4-haloalkoxy; Z=—N═C(XR6)—O— or —N═C(XR6)—S—, attached to &agr; via the nitrogen, oxygen or sulfur; X=a chemical bond, oxygen, sulfur, —S(O)—, —SO2—, —NH— or —N(R7)—; R6, R7=Cl-C6-alkyl, Cl-C6-haloalkyl, cyano-Cl-C4-alkyl, hydroxy-C1-C4-alkyl, C3-C6-alkenyl, cyano-C3-C6-alkenyl, C3-C6-haloalkenyl, C3-C6-alkynyl, cyano-C3-C6-alkynyl, C3-C6-haloalkynyl, C1-C4-alkoxy-C1-C4-alkyl, C1-C4-haloalkoxy-C1-C4-alkyl, C3-C4-alkenyloxy-C1-C4-alkyl, C3-C4-alkynyloxy-C1-C4-alkyl, C3-C8-cycloalkyloxy-C1-C4-alkyl, amino-Cl-C4-alkyl, C1-C4-alkylamino-C1-C4-alkyl, di(C1-C4-alkyl)amino-C1-C4-alkyl, Cl-C4-alkylthio-C1-C4-alkyl, C1-C4-haloalkylthio-C1-C4-alkyl, C3-C4-alkenylthio-C1-C4-alkyl, C3-C4-alkynylthio-C1-C4-alkyl, C1-C4-alkylsulfinyl-Cl-C4-alkyl, C1-C4-haloalkylsulfinyl-C1-C4-alkyl, C3-C4-alkenylsulfinyl-C1-C4-alkyl, C3-C4-alkynylsulfinyl-C1-C4-alkyl, C1-C4-alkylsulfonyl-C1-C4-alkyl, C1-C4-haloalkylsulfonyl-C1-C4-alkyl, C3-C4-alkenylsulfonyl-C1-C4-alkyl, C3-C4-alkynylsulfonyl-C1-C4-alkyl, hydroxycarbonyl-C1-C4-alkyl, C1-C4-alkoxycarbonyl-C1-C4-alkyl, which may carry a CN or C1-C4-alkoxycarbonyl group, C1-C4-alkylthiocarbonyl-C1-C4-alkyl, aminocarbonyl-C1-C4-alkyl, C1-C4-alkylaminocarbonyl-C1-C4-alkyl, di(C1-C4-alkyl)aminocarbonyl-C1-C4-alkyl, di(C1-C4-alkyl)-phosphonyl-C1-C4-alkyl, C1-C4-alkoxyimino-C1-C4-alkyl, C3-C4-alkenyloxyimino-C1-C4-alkyl, unsubstituted or substituted C3-C8-cycloalkyl, C3-C8-cycloalkyl-C1-C4-alkyl, phenyl, phenyl-C1-C4-alkyl, 3- to 7-membered heterocyclyl or heterocyclyl-C1-C4-alkyl, where each cycloalkyl and each heterocyclyl ring may contain a CO or CS ring member; if X=a chemical bond, —O—, —S—, —NH— or —N(R7)—, R6 may also be C1-C4-alkylcarbonyl, C1-C4-haloalkylcarbonyl, C1-C4-alkoxycarbonyl, C1-C4-alkylsulfonyl or C1-C4-haloalkylsulfonyl; if X=a chemical bond, R6 may furthermore be CN, SH, NH2, halogen, —CH2—CH(halogen)-R8, —CH═CH—R8 or —CH═C(halogen)-R8, where R8=COOH, C1-C4-alkoxycarbonyl, C1-C4-alkylthiocarbonyl, CONH2, C1-C4-alkylaminocarbonyl, di(C1-C4-alkyl)aminocarbonyl or di(C1-C4-alkyl)phosphonyl; or R6+R7=an unsubstituted or substituted 1,3-propylene, tetramethylene, pentamethylene or ethyleneoxyethylene chain. Use: As herbicides; for the desiccation/defoliation of plants.

  取代的(4-溴吡唑-3-基)苯并唑类化合物I及其盐，其中R1=H，C1-C4-烷基，C1-C4-卤代烷基；R2=CN，Cl-C4-烷基，C1-C4-卤代烷基，C1-C4-烷氧基，C1-C4-卤代烷氧基，C1-C4-烷基硫醚，C1-C4-卤代烷基硫醚，C1-C4-烷基亚砜基，C1-C4-卤代烷基亚砜基，C1-C4-烷基砜基，C1-C4-卤代烷基砜基；R4=H，卤素；R5=H，CN，卤素，C1-C4-烷基，C1-C4-卤代烷基，C1-C4-烷氧基或C1-C4-卤代烷氧基；Z=—NHC(XR6)—O—或—NHC(XR6)—S—，通过氮、氧或硫连接到α位；X=化学键，氧，硫，—S(O)—，—SO2—，—NH—或—N(R7)—；R6，R7=Cl-C6-烷基，Cl-C6-卤代烷基，氰基-Cl-C4-烷基，羟基-C1-C4-烷基，C3-C6-烯基，氰基-C3-C6-烯基，C3-C6-卤代烯基，C3-C6-炔基，氰基-C3-C6-炔基，C3-C6-卤代炔基，C1-C4-烷氧基-C1-C4-烷基，C1-C4-卤代烷氧基-C1-C4-烷基，C3-C4-烯氧基-C1-C4-烷基，C3-C4-炔氧基-C1-C4-烷基，C3-C8-环烷氧基-C1-C4-烷基，氨基-Cl-C4-烷基，C1-C4-烷基氨基-C1-C4-烷基，二(C1-C4-烷基)氨基-C1-C4-烷基，Cl-C4-烷硫基-C1-C4-烷基，C1-C4-卤代烷硫基-C1-C4-烷基，C3-C4-烯基硫基-C1-C4-烷基，C3-C4-炔基硫基-C1-C4-烷基，C1-C4-烷基亚砜基-Cl-C4-烷基，C1-C4-卤代烷基亚砜基-C1-C4-烷基，C3-C4-烯基亚砜基-C1-C4-烷基，C3-C4-炔基亚砜基-C1-C4-烷基，C1-C4-烷基砜基-C1-C4-烷基，C1-C4-卤代烷基砜基-C1-C4-烷基，C3-C4-烯基砜基-C1-C4-烷基，C3-C4-炔基砜基-C1-C4-烷基，羟基羰基-C1-C4-烷基，C1-C4-烷氧基羰基-C1-C4-烷基，可能带有氰基或C1-C4-烷氧基羰基，C1-C4-烷基硫基羰基-C1-C4-烷基，氨基羰基-C1-C4-烷基，C1-C4-烷基氨基羰基-C1-C4-烷基，二(C1-C4-烷基)氨基羰基-C1-C4-烷基，二(C1-C4-烷基)膦基-C1-C4-烷基，C1-C4-烷氧基亚胺基-C1-C4-烷基，C3-C4-烯氧基亚胺基-C1-C4-烷基，未取代或取代的C3-C8-环烷基，C3-C8-环烷基-C1-C4-烷基，苯基，苯基-C1-C4-烷基，3-到7-成员杂环基或杂环基-C1-C4-烷基，其中每个环烷基和每个杂环基环可能含有CO或CS环成员；如果X=化学键，—O—，—S—，—NH—或—N(R7)—，R6还可以是C1-C4-烷基羰基，C1-C4-卤代烷基羰基，C1-C4-烷氧基羰基，C1-C4-烷基砜基或C1-C4-卤代烷基砜基；如果X=化学键，R6还可以是CN，SH，NH2，卤素，—CH2—CH(卤素)-R8，—CHCH—R8或—CHC(卤素)-R8，其中R8=COOH，C1-C4-烷氧基羰基，C1-C4-烷基硫基羰基，CONH2，C1-C4-烷基氨基羰基，二(C1-C4-烷基)氨基羰基或二(C1-C4-烷基)膦基；或R6+R7=未取代或取代的1,3-丙二烯，四亚甲基，五亚甲基或乙烯氧乙烯链。用途：作为除草剂；用于植物的干燥/脱叶。