2-(Methylthio)benzothiazole

Base Information

• Chemical Name: 2-(Methylthio)benzothiazole
• CAS No.: 615-22-5
• Molecular Formula: C8H7NS2
• Molecular Weight: 181.282
• Hs Code.: 29342000
• European Community (EC) Number: 210-417-1
• NSC Number: 41046,5352
• UNII: 2748L341KY
• DSSTox Substance ID: DTXSID70274236
• Nikkaji Number: J37.327C
• Wikidata: Q15999703
• Metabolomics Workbench ID: 52849
• ChEMBL ID: CHEMBL1303065
• Mol file: 615-22-5.mol

Synonyms:2-(methylthio)benzothiazole

Chemical Property of 2-(Methylthio)benzothiazole

Chemical Property:

• Appearance/Colour: colorless to light yellow crystalline powder
• Vapor Pressure: 0.0014mmHg at 25°C
• Melting Point: 47-49 °C(lit.)
• Refractive Index: 1.723
• Boiling Point: 302 °C at 760 mmHg
• PKA: 1.22±0.10(Predicted)
• Flash Point: 136.4 °C
• PSA: 66.43000
• Density: 1.31 g/cm³
• LogP: 3.01820
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Sparingly), Methanol (Slightly, Sonicated)
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 181.00199157
• Heavy Atom Count: 11
• Complexity: 140

Purity/Quality:

97% ^*data from raw suppliers

2-(Methylthio)benzothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,F
• Statements: 36/37/38-15
• Safety Statements: 26-36-43

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Thiazoles
• Canonical SMILES: CSC1=NC2=CC=CC=C2S1
• Uses: 2-(Methylthio)Benzothiazole could be useful for removing pollutants in drinking water. 2-(Methylthio)benzothiazole was used in trace determination of polar 1H-benzotriazoles and benzothiazoles in drinking and surface water by liquid chromatography-electrospray mass spectrometry.

Technology Process of 2-(Methylthio)benzothiazole

There total 69 articles about 2-(Methylthio)benzothiazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

2-Mercaptobenzothiazole (149-30-4,118090-09-8) + methyl iodide (74-88-4) → 2-methylmercaptobenzothiazole (615-22-5)

Guidance literature:

2-Mercaptobenzothiazole; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 ℃; for 0.5h; Inert atmosphere;

methyl iodide; In tetrahydrofuran; mineral oil; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/jo102326p

Reference yield: 97.0%

2-(methylsulfinyl)benzothiazole (3507-54-8) → 2-methylmercaptobenzothiazole (615-22-5)

Guidance literature:

With fac-tris(2-phenylpyridinato-N,C₂')iridium(III); triphenylphosphine; In dichloromethane; at 20 ℃; for 48h; Inert atmosphere; Irradiation;

DOI:10.1021/acscatal.0c00690

Reference yield: 96.0%

2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-methylmercaptobenzothiazole (615-22-5)

Guidance literature:

With sodium hydroxide; Amberlite IRA-400 chloride form; In water; acetone;

DOI:10.1080/00304940509354982

upstream raw materials:

methanol

2-thioxo-3H-1,3-benzothiazole

dimethyl sulfate

methyl iodide

Downstream raw materials:

1-methyl-2-(3-methyl-3H-benzothiazol-2-ylidenemethyl)-quinolinium; iodide

(3-ethyl-benzothiazol-2-yl)-(1-ethyl-[4]quinolyl)-methinium ; iodide

bis-(3-methyl-benzothiazol-2-yl)-azamethinium ; toluene-4-sulfonate

(3-methyl-benzothiazol-2-yl)-(2-methyl-6-phenyl-pyridazin-3-yl)-methinium ; bromide