2-(Chloromethyl)-1,3-benzothiazole

Base Information

• Chemical Name: 2-(Chloromethyl)-1,3-benzothiazole
• CAS No.: 37859-43-1
• Molecular Formula: C8H6ClNS
• Molecular Weight: 183.661
• Hs Code.: 2934999090
• European Community (EC) Number: 663-052-9
• NSC Number: 201711
• DSSTox Substance ID: DTXSID80308051
• Nikkaji Number: J647.264H
• Wikidata: Q72453745
• Mol file: 37859-43-1.mol

Synonyms:2-(chloromethyl)-1,3-benzothiazole;37859-43-1;2-(chloromethyl)benzothiazole;2-(CHLOROMETHYL)BENZO[D]THIAZOLE;2-chloromethylbenzothiazole;2-chloromethyl-benzothiazole;BENZOTHIAZOLE, 2-(CHLOROMETHYL)-;MFCD05664944;NSC201711;2-chloromethylbenzthiazole;SCHEMBL2205875;2-chloromethyl-1,3-benzthiazole;AMY2942;DTXSID80308051;BCP05859;CS-D1746;2-(Chloromethyl)benzothiazole, 97%;AKOS005070103;AB22411;NSC-201711;SY027944;C3335;FT-0680153;EN300-133282;1Z-0838;J-506316;F2158-0621

Chemical Property of 2-(Chloromethyl)-1,3-benzothiazole

Chemical Property:

• Vapor Pressure: 0.0093mmHg at 25°C
• Melting Point: 34℃
• Refractive Index: 1.675
• Boiling Point: 274 °C at 760 mmHg
• PKA: 0.43±0.10(Predicted)
• Flash Point: 119.5 °C
• PSA: 41.13000
• Density: 1.371 g/cm³
• LogP: 3.03510
• Storage Temp.: ?20°C
• Sensitive.: Moisture Sensitive
• Solubility.: soluble in Methanol
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 182.9909481
• Heavy Atom Count: 11
• Complexity: 142

Purity/Quality:

98% ^*data from raw suppliers

2-(Chloromethyl)-1,3-benzothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22-37/38-41-43
• Safety Statements: 26-36/37-39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-(Chloromethyl)-1,3-benzothiazole

There total 4 articles about 2-(Chloromethyl)-1,3-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: 94.0%

2-chloro-1,1,1-triethoxyethane (51076-95-0) + 2-amino-benzenethiol (137-07-5) → 2-chloromethylbenzothiazole (37859-43-1)

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane; at 20 ℃; Inert atmosphere;

DOI:10.1021/ol301472a

Reference yield: 90.0%

2-chloro-1,1,1-triethoxyethane (51076-95-0) + 2-aminobenzenethiol hydrochloride (3292-42-0) → 2-chloromethylbenzothiazole (37859-43-1)

Guidance literature:

In ethanol;

Reference yield: 5.0%

2-Methylbenzothiazole (120-75-2) → 2-benzothiazolyldichloromethane (6278-69-9) + 2-chloromethylbenzothiazole (37859-43-1)

Guidance literature:

With trichloroisocyanuric acid; In dichloromethane; for 5h; Heating;

DOI:10.1080/00397919508013865

upstream raw materials:

2-chloro-1,1,1-triethoxyethane

2-aminobenzenethiol hydrochloride

2-amino-benzenethiol

1,3-benzothiazol-2-ylmethanol

Downstream raw materials:

2-benzothiazolylmethylenetriphenylphosphorane

3-methyl-1-(2-benzothiazolyl)-(1E)-butene

methyl N-[4-(benzothiazol-2-ylmethoxy)-2-methylphenyl]carbamate

2-(4-nitrobenzyl)benzo[d]thiazole

Refernces

• 1、 -. "HETEROCYCLIC COMPOUNDS AS MDM2 INHIBITORS FOR THE TREATMENT OF CANCER". Page/Page column 140; 141. . Retrieved 2013/04/13.
• 2、 Kotani, Takayuki,Ishii, Akira,Nagaki, Yasuhiro,Toyomaki, Yoshio,Yago, Hisashi,Suehiro, Seishi,Okukado, Nobuhisa,Okamoto, Kaoru. "Highly selective aldose reductase inhibitors. II. Optimization of the aryl part of 3-(arylmethyl)-2,4,5-trioxoimidazolidine-1-acetic acids". . p. 297 - 304. Retrieved 2007/10/03.