1,3-Benzothiazole-2-carbonyl chloride

Base Information

• Chemical Name: 1,3-Benzothiazole-2-carbonyl chloride
• CAS No.: 67748-61-2
• Molecular Formula: C8H4 Cl N O S
• Molecular Weight: 197.645
• Hs Code.: 2934200090
• European Community (EC) Number: 633-179-4
• DSSTox Substance ID: DTXSID60379926
• Nikkaji Number: J2.582.140H
• Wikidata: Q82169955
• Mol file: 67748-61-2.mol

Synonyms:1,3-benzothiazole-2-carbonyl chloride;67748-61-2;Benzothiazole-2-carbonyl chloride;Benzo[d]thiazole-2-carbonyl chloride;2-Benzothiazolecarbonyl chloride;MFCD03659697;2-Benzothiazolecarbonylchloride;1,3-BENZOTHIAZOLE-2-CARBONYLCHLORIDE;SCHEMBL193533;benzothiazol-2-carbonyl chloride;DTXSID60379926;AOIGQLLPWDXVGB-UHFFFAOYSA-N;Benzo[d]thiazole-2-carbonylchloride;BBL103886;STL557696;AKOS005208443;Benzothiazole-2-carbonyl chloride, 95%;Benzothiazole-2-carboxylic acid chloride;PS-10927;BB 0260652;FT-0622732;A835875;J-503872;F2146-0389

Chemical Property of 1,3-Benzothiazole-2-carbonyl chloride

Chemical Property:

• Vapor Pressure: 0.00019mmHg at 25°C
• Melting Point: 150oC (dec.)
• Boiling Point: 328.4oC at 760 mmHg
• Flash Point: 152.4oC
• PSA: 58.20000
• Density: 1.489g/cm3
• LogP: 2.67530
• Sensitive.: Moisture Sensitive
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 196.9702126
• Heavy Atom Count: 12
• Complexity: 200

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,3-Benzothiazole-2-carbonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C,Xi,Xn
• Statements: 34-36-20/21/22
• Safety Statements: 26-36/37/39-45-51-38-36/37-24/25-22-7/9

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,3-Benzothiazole-2-carbonyl chloride

There total 6 articles about 1,3-Benzothiazole-2-carbonyl chloride 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: 95.2%

2-carboxybenzothiazole (3622-04-6) → benzothiazole-2-carbonyl chloride (67748-61-2)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃; for 2h; Inert atmosphere; Cooling with ice;

Reference yield:

benzothiazole-2-carboxylic acid ethyl ester (32137-76-1) → benzothiazole-2-carbonyl chloride (67748-61-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 2N NaOH / methanol / 2 h / Ambient temperature

2: (COCl)2 / CH₂Cl₂ / 3 h / Ambient temperature

With sodium hydroxide; oxalyl dichloride; In methanol; dichloromethane;

Reference yield:

Sodium 1,3-benzothiazole-2-carboxylate → benzothiazole-2-carbonyl chloride (67748-61-2)

Guidance literature:

With oxalyl dichloride; In dichloromethane; for 3h; Ambient temperature;

upstream raw materials:

2-carboxybenzothiazole

oxalyl dichloride

benzothiazole-2-carboxylic acid ethyl ester

1,3-benzothiazol-2-ylmethanol

Downstream raw materials:

(benzothiazole-2-carbonyl)-(2,4-diphenyl-oxazol-5-yl)-carbamic acid tert-butyl ester

N-(2-(4-methoxyphenyl)-4-phenylthiazol-5-yl)benzo[d]thiazole-2-carboxamide

C₁₆H₁₃N₃O₂S

C₂₃H₁₉BrN₂O₃SSe