Benzothiazole, 2-[(chloromethyl)thio]-

Base Information

• Chemical Name: Benzothiazole, 2-[(chloromethyl)thio]-
• CAS No.: 28908-00-1
• Molecular Formula: C8H6ClNS2
• Molecular Weight: 215.727
• European Community (EC) Number: 249-306-8
• UNII: BOX780UX13
• DSSTox Substance ID: DTXSID4027949
• Nikkaji Number: J286.480K
• Wikidata: Q27274774
• Mol file: 28908-00-1.mol

Synonyms:28908-00-1;Benzothiazole, 2-[(chloromethyl)thio]-;2-(Chloromethylthio)benzothiazole;2-[(chloromethyl)sulfanyl]-1,3-benzothiazole;EINECS 249-306-8;Benzothiazole, 2-((chloromethyl)thio)-;2-(chloromethylsulfanyl)-1,3-benzothiazole;2-[(chloromethyl)thio]benzothiazole;UNII-BOX780UX13;BOX780UX13;2-((Chloromethyl)thio)benzothiazole;C8-H6-Cl-N-S2;SCHEMBL9183570;chloromethylsulfanyl-benzothiazole;DTXSID4027949;AKOS002662884;2-((chloromethyl)thio)benzo[d]thiazole;2-[(chloromethyl)thio]-1,3-benzothiazole;LS-195481;FT-0774932;W-110746;Q27274774;F8885-7819

Chemical Property of Benzothiazole, 2-[(chloromethyl)thio]-

Chemical Property:

• Vapor Pressure: 0.000549mmHg at 25°C
• Melting Point: 41-42 °C
• Boiling Point: 321.8°C at 760 mmHg
• PKA: -0.11±0.10(Predicted)
• Flash Point: 148.4°C
• PSA: 66.43000
• Density: 1.44g/cm³
• LogP: 3.58470
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.9630192
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)SCCl

Technology Process of Benzothiazole, 2-[(chloromethyl)thio]-

There total 5 articles about Benzothiazole, 2-[(chloromethyl)thio]- 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: 91.0%

chlorobromomethane (74-97-5) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → (2-chloromethylthio)benzothiazole (28908-00-1)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; for 5h; Ambient temperature;

DOI:10.1055/s-1980-29288

Reference yield: 50.0%

2-methylmercaptobenzothiazole (615-22-5) → (2-chloromethylthio)benzothiazole (28908-00-1)

Guidance literature:

With N-chloro-succinimide; Perbenzoic acid; In tetrachloromethane; at 90 ℃; for 3h;

Reference yield: 28.0%

2-(methylsulfinyl)benzothiazole (3507-54-8) → (2-chloromethylthio)benzothiazole (28908-00-1)

Guidance literature:

With 4-nitro-benzoyl chloride; In dichloromethane; at 50 ℃; for 1h;

upstream raw materials:

chlorobromomethane

2-Mercaptobenzothiazole

2-(methylsulfinyl)benzothiazole

2-methylmercaptobenzothiazole

Downstream raw materials:

2-(thiocyanomethylthio)benzothiazole

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