56421-77-3

Basic information

• Product Name: Benzothiazole, 2-(3-thienyl)- (9CI)
• Synonyms: Benzothiazole, 2-(3-thienyl)- (9CI)
• CAS NO: 56421-77-3
• Molecular Formula: C₁₁H₇NS₂
• Molecular Weight: 217.30998
• Product Categories: BENZOTHIAZOLE
• Mol File: 56421-77-3.mol
• Article Data: 13

Chemical Properties

• Appearance: /
• CAS DataBase Reference: Benzothiazole, 2-(3-thienyl)- (9CI)(CAS DataBase Reference)
• NIST Chemistry Reference: Benzothiazole, 2-(3-thienyl)- (9CI)(56421-77-3)
• EPA Substance Registry System: Benzothiazole, 2-(3-thienyl)- (9CI)(56421-77-3)

Safety Data

• Hazardous Substances Data: 56421-77-3(Hazardous Substances Data)

Upstream product

• 6165-69-1 Thien-3-ylboronic acid 
• 2516-40-7 2-bromo-1,3-benzothiazole 
• 95-16-9 1,3-Benzothiazole 
• 498-62-4 3-thiophene carboxaldehyde 
• 1141-88-4 2-Aminophenyl disulfide 
• 6964-21-2 thiophen-3-yl-acetic acid 
• 88-73-3 2-Chloronitrobenzene 
• 615-20-3 2-chlorobenzo[d][1,3]thiazole 
• 10486-61-0 3-thienyl iodide 
• 17249-80-8 3-chlorothiophene 
• 137-07-5 2-amino-benzenethiol 
• 53090-46-3 ethyl 3-oxo-3-(thien-3-yl)propionate 
• 872-31-1 3-Bromothiophene 
• 88-13-1 3-Thiophene carboxylic acid 

Relevant articles and documents

Synthesis, structure and band gap of novel thiophene based conductive polymers

A novel poly 3-(2-benzo thiazolyl) thiophene based conductive polymer have been synthesized and characterized using various experimental techniques. The structure and band gap (difference between Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital) for the above polymer have been calculated using oligomeric approach employing B3LYP/3-21G* method and semi-empirical AM1 and ZINDO methods. The calculated band gap for monomer, dimmer and trimmer has been plotted versus 1/N (where N is the number units). The value at 1/N= 0, is taken as the band gap of the polymer having long chain length. It is evident from the theoretical investigations, the band gap of poly 3-(2-benzothiazolyl) thiophene is 3.77 eV. It is possible to change the band gap by designed alteration in the thiophene framework. Copyright

Synthesis of 2 - substituted benzothiazole derivatives

The invention discloses a method of synthesizing a 2-substituted benzothiazole-type derivative, wherein the method includes a step of synthesizing the 2-substituted benzothiazole-type derivative with an aldehyde and a disulphide as raw materials under a combined effect of at least one from NaHCO3 and AcOH with a metal sulfide. The particular reaction is represented as follows, wherein the R comprises one or more from a hydrogen atom, a C1-C4 alkyl, a fluorine atom, a chlorine atom, a bromine atom, an amino group, a cyan group and a nitryl group; the R' substituent group comprises at least one from a C1-C6 alkyl, a furan group, a thienyl group, a pyrryl group, a pridyl group and a substituted phenyl group. The method employs the raw material being stable and easy to obtain, and can quickly and conveniently synthesize the 2-substituted benzothiazole-type derivative at a high production yield.

Novel synthesis of benzothiazole by self-redox tandem reaction of disulfide with aldehyde

A novel methodology for the preparation of benzothiazole derivatives via the reaction of ortho-anilino disulfides with aryl and heteroaryl aldehydes catalyzed by Na2S·9H2O has been developed. The reaction mechanism was investigated by LC-MS and 1H NMR. The disulfide was cleaved firstly by the interchange reaction of the disulfide and metal sulfide, and the resulting thiol reacted in situ with the aldehyde to form the corresponding benzothiazoline. Subsequently, the intermediate benzothiazoline reduced the disulfide to thiol and it was oxidized to benzothiazole. The excess benzothiazoline was oxidized by air and both halves of the disulfide were ultimately converted to the desired benzothiazole.