41533-75-9

Basic information

• Product Name: 3-chloro-7-nitro-1,2-benzothiazole
• Synonyms: 1,2-benzisothiazole, 3-chloro-7-nitro-; 3-Chloro-7-nitro-1,2-benzothiazole
• CAS NO: 41533-75-9
• Molecular Formula: C₇H₃ClN₂O₂S
• Molecular Weight: 214.6289
• Mol File: 41533-75-9.mol
• Article Data: 5

Chemical Properties

• Boiling Point: 270.7°C at 760 mmHg
• Flash Point: 117.5°C
• Density: 1.65g/cm³
• Vapor Pressure: 0.0112mmHg at 25°C
• Refractive Index: 1.731
• PKA: -0.77±0.50(Predicted)
• CAS DataBase Reference: 3-chloro-7-nitro-1,2-benzothiazole(CAS DataBase Reference)
• NIST Chemistry Reference: 3-chloro-7-nitro-1,2-benzothiazole(41533-75-9)
• EPA Substance Registry System: 3-chloro-7-nitro-1,2-benzothiazole(41533-75-9)

Safety Data

• Hazardous Substances Data: 41533-75-9(Hazardous Substances Data)

Upstream product

• 7716-66-7 3-chloro-1,2-benzisothiazole 
• 117054-79-2 7-nitrobenzisothiazol-3(2H)-one 

Downstream Products

• 1427158-67-5 2-chloro-5-(pivalamidomethyl)-N-(3-((4-(trifluoromethyl)phenyl)amino)benzo[d]isothiazol-7-yl)benzamide 
• 148193-31-1 3-chlorobenzo[d]isothiazol-7-amine 
• 1427158-29-9 2-chloro-N-(3-chlorobenzo[d]isothiazol-7-yl)-5-(pivalamidomethyl)benzamide 
• 90407-29-7 7-nitro-3-amino-1,2-benzisotiazolo 

Relevant articles and documents

METHOD FOR PRODUCING 3-HALO-1,2-BENZISOTHIAZOLES

A method for producing a 3-halo-1,2-benzisothiazole represented by the general formula (2): wherein R1 is a hydrogen atom, an alkyl group having 1 to 4 carbon atoms, an alkoxy group having 1 to 4 carbon atoms, an alkoxycarbonyl group having 2 to 5 carbon atoms, a nitro group or a halogen atom, and X is a halogen atom, the method characterized by reacting a 1,2-benzisothiazol-3-one represented by the general formula (1): wherein R1 is the same group as the R1 defined in the above general formula (2), with a thionyl halide in a polar solvent. The 3-halo-1,2-benzisothiazole obtainable according to the method of the present invention is suitably used as production raw materials and the like for a medicament and the like.

Effect of nitro-substituton on the photochemistry of 3-piperidino-1,2-benzisothiazole derivatives: A mechanistic investigation

Photochemical isomerization of 3-piperidino-1,2-benzisothiazole (BIT)-benzothiazole (BT) was investigated. In particular, the effect of nitro-substitution on the benzene ring was selectively examined for the parent, 5-nitro-, and 7-nitro-derivatives. 3-Piperidino-BIT and nitro-3-piperidino-BIT isomerized irreversibly to the corresponding 2-piperidino-BT, and this reaction mechanism was investigated using density-functional theory (DFT) and time-dependent (TD)-DFT calculations. These calculations showed that this isomerization goes through an azirine intermediate. In addition, excitation wavelength effect demonstrates that isomerization occurs from the upper excited state of nitro-derivatives. The HOMO-LUMO transition has charge-transfer and photoinactive characters.

Research on 3-benzisothiazoleacetic phytocides

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