95-16-9

Basic information

• Product Name: Benzothiazole
• Synonyms: 1,3-BENZOTHIAZOLE;LABOTEST-BB LT01409601;FEMA NUMBER 3256;FEMA 3256;BENZOTHIAZOLE;1-Thia-3-azaindene;Benzosulfonazole;Benzothiazol
• CAS NO: 95-16-9
• Molecular Formula: C₇H₅NS
• Molecular Weight: 135.19
• EINECS: 202-396-2
• Product Categories: Pharmaceutical Intermediates;BENZOTHIAZOLE;Sulphur Derivatives;Organics;Organoborons;A-B;Alphabetical Listings;Flavors and Fragrances;Building Blocks;Heterocyclic Building Blocks;Thiazoles;Aromatics;Heterocycles;Sulfur & Selenium Compounds
• Mol File: 95-16-9.mol
• Article Data: 182

Chemical Properties

• Melting Point: 2 °C(lit.)
• Boiling Point: 231 °C(lit.)
• Flash Point: >230 °F
• Appearance: Clear yellow-brown to brown/Liquid
• Density: 1.238 g/mL at 25 °C(lit.)
• Vapor Density: 4.66 (vs air)
• Vapor Pressure: 34 mm Hg ( 131 °C)
• Refractive Index: n20/D 1.642(lit.)
• Storage Temp.: Refrigerator
• Solubility: 3g/l
• PKA: 0.85±0.10(Predicted)
• Explosive Limit: 0.9-8.2%(V)
• Water Solubility: slightly soluble
• Stability: Stable - regarded as highly persistent in the environment. Incompatible with strong oxidizing agents. Combustion products: nitro
• Merck: 14,1107
• BRN: 109468
• CAS DataBase Reference: Benzothiazole(CAS DataBase Reference)
• NIST Chemistry Reference: Benzothiazole(95-16-9)
• EPA Substance Registry System: Benzothiazole(95-16-9)

Safety Data

• Hazard Codes: Xn,T,Xi
• Statements: 22-20/21/22-36-25-24-20
• Safety Statements: 23-26-36-36/37-45
• RIDADR: 2810
• WGK Germany: 2
• RTECS: DL0875000
• TSCA: Yes
• HazardClass: 6.1
• PackingGroup: III
• Hazardous Substances Data: 95-16-9(Hazardous Substances Data)

Usage

Chemical Description

Benzothiazole is a heterocyclic compound containing a sulfur atom and a nitrogen atom in its ring structure.

Chemical Description

Benzothiazole is a heterocyclic compound containing a benzene ring fused to a thiophene ring and a nitrogen atom.

InChI:InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

Upstream product

• 290-87-9 1,3,5-Triazine 
• 137-07-5 2-amino-benzenethiol 
• 615-20-3 2-chlorobenzo[d][1,3]thiazole 
• 149-30-4 2-thioxo-3H-1,3-benzothiazole 
• 64-18-6 formic acid 
• 3292-42-0 2-aminobenzenethiol hydrochloride 
• 615-22-5 2-methylmercaptobenzothiazole 
• 73042-64-5 2H-1,4-benzothiazine-2,3⁽⁴⁾-dione 
• 64-19-7 acetic acid 
• 855465-40-6 1-benzothiazol-2-yl-heptan-1-ol 
• 6375-65-1 (2-nitro-phenylsulfanyl)-acetic acid 
• 120-78-5 di(benzothiazol-2-yl)disulfide 
• 151-50-8 potassium cyanide 
• 121-69-7 N,N-dimethyl-aniline 

Downstream Products

• 99867-06-8 4-Benzothiazolyl-(2)-pyrimidin 
• 411210-33-8 N-(2-mercapto-phenyl)-N-picryl-formamide 
• 883-93-2 2-Phenylbenzothiazole 
• 1047-61-6 1-thiobenzoyloxy-2-(N-benzoylamino)benzene 
• 3119-94-6 3-ethylbenzothiazolinium iodide 
• 5284-73-1 3-methylbenzothiazolinium methyl sulfate 
• 2786-31-4 3-methylbenzothiazolium iodide 
• 136-95-8 2-amino-benzthiazole 
• 615-20-3 2-chlorobenzo[d][1,3]thiazole 
• 149-30-4 2-thioxo-3H-1,3-benzothiazole 
• 3622-04-6 2-carboxybenzothiazole 
• 18821-77-7 benzothiazol-2-yl-triphenyl-silane 
• 137-07-5 2-amino-benzenethiol 
• 64-18-6 formic acid 

Relevant articles and documents

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Unified Approach to Benzo[ d]thiazol-2-yl-Sulfonamides

In this paper, we report a unified approach to N-substituted and N,N-disubstituted benzothiazole (BT) sulfonamides. Our approach to BT-sulfonamides starts from simple commercially available building blocks (benzo[d]thiazole-2-thiol and primary and secondary amines) that are connected via (a) a S oxidation/S-N coupling approach, (b) a S-N coupling/S-oxidation sequence, or via (c) a S-oxidation/S-F bond formation/SuFEx approach. The labile N-H bond in N-monoalkylated BT-sulfonamides (pKa (BTSO2N(H)Bn) = 3.34 ± 0.05) further allowed us to develop a simple weak base-promoted N-alkylation method and a stereoselective microwave-promoted Fukuyama-Mitsunobu reaction. N-Alkyl-N-aryl BT-sulfonamides were accessed with the help of the Chan-Lam coupling reaction. Developed methods were further used in stereo and chemoselective transformations of podophyllotoxin and several amino alcohols.

Synthetic Applications of a New Magnetic Mesoporous Nanocomposite Catalyst Fe3O4@MCM-41@NH-SO3H

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Reductive cyclization of o-phenylenediamine with CO2 and BH3NH3 to synthesize 1H-benzoimidazole derivatives

A simple and green protocol was developed for the reductive cyclization of o-phenylenediamine with CO2 and BH3NH3 to yield 1H-benzimidazole. The desired 1H-benzimidazole derivatives were produced under mild conditions. Mechanism investigation indicated that the coordination of o-phenylenediamine with the boron atom of BH3NH3 promoted the transfer of the formyl group to form a stable intermediate, which facilitated the intramolecular nucleophilic addition-elimination for the formation of target product. In this process, BH3NH3 served multifunctional roles, acting as a reducing agent and a formylation catalyst.