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 
• 149-30-4 2-Mercaptobenzothiazole 
• 19196-14-6 2-(hexylsulfonyl)benzo[d]thiazole 
• 95091-21-7 2-(phenethylsulfonyl)benzo[d]thiazole 
• 909-63-7 3,3',9-triethylthiacarbocyanine iodide 
• 1742-91-2 3-Methyl-2-{(E)-3-[3-methyl-3H-benzothiazol-(2E)-ylidene]-propenyl}-benzothiazol-3-ium; iodide 
• 53336-12-2 3-Propyl-2-{(E)-3-[3-propyl-3H-benzothiazol-(2E)-ylidene]-propenyl}-benzothiazol-3-ium; iodide 
• 62630-96-0 2-{(Z)-2-Ethoxy-3-[3-ethyl-3H-benzothiazol-(2Z)-ylidene]-propenyl}-3-ethyl-benzothiazol-3-ium; iodide 
• 53213-85-7 3-Butyl-2-{(E)-3-[3-butyl-3H-benzothiazol-(2E)-ylidene]-propenyl}-benzothiazol-3-ium; iodide 
• 102968-95-6 2-ethylthio-N,N-diallylaniline 
• 3623-15-2 phenyl propargyl ketone 
• 1141-88-4 2-Aminophenyl disulfide 
• 149-30-4 2-thioxo-3H-1,3-benzothiazole 

Downstream Products

• 40105-27-9 2-Trioxanylbenzothiazid 
• 42182-64-9 2-Acetamidomethylbenzothiazol 
• 32137-73-8 2-(trimethylsilyl)benzothiazole 
• 4464-60-2 bis(1,3-benzothiazol-2-yl)methanone 
• 58990-23-1 (5Ξ)-5-benzothiazol-2-yl-O³-benzyl-O¹,O²-cyclohexane-1,1-diyl-α-D-xylofuranose 
• 61891-94-9 1-benzothiazol-2-yl-O⁴-benzyl-O²,O³;O⁶,O⁷-di-cyclohexane-1,1-diyl-D-glycero-D-gulo-[1]heptulose 
• 19967-75-0 2-benzothiazol-3-yl-ethanethiol 
• 54905-07-6 Benzothiazol-2-yldimethylaethylsilan 
• 17681-30-0 1-(benzo[d]thiazol-2-yl)-N-methylmethanamine 
• 64909-90-6 2-(5-Hexenyl)benzthiazol 
• 57301-67-4 1-(4,4'-dimethyl-benzhydrylidene)-4,4-di-p-tolyl-4,4a-dihydro-benzo[4,5]thiazolo[3,2-c][1,3]oxazin-3-one 
• 6623-57-0 N-(3,4-Dihydroxyphenacyl)benzothiazolium 
• 63703-01-5 3-benzyl-benzothiazolium; toluene-4-sulfonate 
• 3041-08-5 3-ethyl-benzothiazolium; 2,4-dinitro-benzenesulfonate 

Relevant articles and documents

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Iron-catalyzed tandem oxidative coupling and acetal hydrolysis reaction to prepare formylated benzothiazoles and isoquinolines

The aldehyde group is one of the most versatile intermediates in synthetic chemistry, and the introduction of an aldehyde group into heteroarenes is important for the transformation of molecular structure. Herein, we achieved the direct formylation of benzothiazo/les and isoquinolines. The reaction features a novel iron-catalyzed Minisci-type oxidative coupling process using commercially available 1,3-dioxolane as a formylated reagent followed by acetal hydrolysis without a separation process. The reaction can be performed under exceedingly mild reaction conditions and exhibits broad functional group tolerance.

A Mild, General, Metal-Free Method for Desulfurization of Thiols and Disulfides Induced by Visible-Light

A visible-light-induced metal-free desulfurization method for thiols and disulfides has been explored. This radical desulfurization features mild conditions, robustness, and excellent functionality compatibility. It was successfully applied not only to the desulfurization of small molecules, but also to peptides.

Synthesis method of benzothiazole compound

The invention relates to a novel process for synthesizing benzothiazole compounds, which comprises the following steps of: (1) heating and stirring orthoester, o-aminothiophenol and derivatives thereof to react, monitoring the reaction process by TLC, and obtaining crude benzothiazole compounds after the reaction is finished; and (2) distilling the crude benzothiazole compound obtained in the step (1) or recrystallizing by using a solvent, and filtering to obtain the benzothiazole compound. According to the method, no solvent is added in the reaction process, the separation and purification process is optimized, and green production of fine chemicals is effectively achieved; and no catalyst is added, the operation is simple, the reaction time is remarkably shortened, the production efficiency of the product is improved, and the yield can reach 79%-90%. The problems of environmental pollution, potential safety hazards, harm to human health, resource waste and the like caused by the solvent are fundamentally solved, and the method has extremely high green industrialization value.