64099-26-9

Basic information

• Product Name: 3-methoxy-5-nitro-1,2-benzothiazole
• Synonyms: 1,2-benzisothiazole, 3-methoxy-5-nitro-; 3-Methoxy-5-nitro-1,2-benzothiazole
• CAS NO: 64099-26-9
• Molecular Formula: C₈H₆N₂O₃S
• Molecular Weight: 210.2098
• Mol File: 64099-26-9.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 278.7°C at 760 mmHg
• Flash Point: 122.3°C
• Density: 1.479g/cm³
• Vapor Pressure: 0.00712mmHg at 25°C
• Refractive Index: 1.681
• PKA: 0.31±0.33(Predicted)
• CAS DataBase Reference: 3-methoxy-5-nitro-1,2-benzothiazole(CAS DataBase Reference)
• NIST Chemistry Reference: 3-methoxy-5-nitro-1,2-benzothiazole(64099-26-9)
• EPA Substance Registry System: 3-methoxy-5-nitro-1,2-benzothiazole(64099-26-9)

Safety Data

• Hazardous Substances Data: 64099-26-9(Hazardous Substances Data)

Upstream product

• 4337-52-4 5-nitro-1,2-benzisothiazol-3(2H)-one 
• 74-88-4 methyl iodide 

Downstream Products

• 30747-87-6 3-chloro-5-nitro-1,2-benzisothiazole 

Relevant articles and documents

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.