4-Chlorobenzothiazole

Base Information

• Chemical Name: 4-Chlorobenzothiazole
• CAS No.: 3048-45-1
• Molecular Formula: C7H4ClNS
• Molecular Weight: 169.634
• Hs Code.: 29342000
• DSSTox Substance ID: DTXSID70445303
• Wikidata: Q82263669
• Mol file: 3048-45-1.mol

Synonyms:4-chlorobenzothiazole;3048-45-1;4-CHLOROBENZO[D]THIAZOLE;4-chloro-1,3-benzothiazole;BENZOTHIAZOLE, 4-CHLORO-;MFCD11040158;Benzothiazole, 4-chloro- (7CI,8CI,9CI);SCHEMBL926998;DTXSID70445303;IFEPGHPDQJOYGG-UHFFFAOYSA-N;AMY23103;AKOS006306533;FS-2801;MB09046;SY034410;CS-0019044;FT-0646111;EN300-160524;A820397;Z1198305220

Chemical Property of 4-Chlorobenzothiazole

Chemical Property:

• Vapor Pressure: 0.013mmHg at 25°C
• Refractive Index: 1.696
• Boiling Point: 267.824 °C at 760 mmHg
• PKA: -0.95±0.10(Predicted)
• Flash Point: 115.776 °C
• PSA: 41.13000
• Density: 1.435 g/cm³
• LogP: 2.94970
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.9752980
• Heavy Atom Count: 10
• Complexity: 131

Purity/Quality:

98%min ^*data from raw suppliers

4-Chlorobenzo[d]thiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)Cl)N=CS2

Technology Process of 4-Chlorobenzothiazole

There total 3 articles about 4-Chlorobenzothiazole 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: 88.0%

4-chlorobenzo[d]thiazol-2-amine (19952-47-7) → 4-chloro-1,3-benzothiazole (3048-45-1)

Guidance literature:

With boron trifluoride diethyl etherate; sodium nitrite; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

DOI:10.1002/chem.201803347

Reference yield:

N-(4-chloro-benzothiazol-2-yl)-acetamide (90533-10-1) → 4-chloro-1,3-benzothiazole (3048-45-1)

Guidance literature:

With water; hypophosphorous acid; sodium nitrite; at -15 - 20 ℃;

DOI:10.1016/j.bmcl.2008.09.042

Reference yield:

4-chloro-benzothiazole-2-carboxylic acid (3622-02-4) → 4-chloro-1,3-benzothiazole (3048-45-1)

Guidance literature:

In water; Heating;

upstream raw materials:

4-chloro-benzothiazole-2-carboxylic acid

4-chlorobenzo[d]thiazol-2-amine

N-(4-chloro-benzothiazol-2-yl)-acetamide

Downstream raw materials:

4-chloro-benzothiazole-2-carboxylic acid

4-chlorobenzo[d]thiazol-2-amine

4-chloro-2-mercaptobenzothiazole

2-(phenylthio)-4-chlorobenzo[d]thiazole

Refernces

• 1、 Wu, Yue,Guo, Peng,Chen, Long,Duan, Weijie,Yang, Zengzhuan,Wang, Tao,Chen, Ting,Xiong, Fei. "Iron-catalyzed tandem oxidative coupling and acetal hydrolysis reaction to prepare formylated benzothiazoles and isoquinolines". supporting information. p. 3271 - 3274. Retrieved 2021/04/07.
• 2、 Fu, Xiao-Pu,Xuan, Qing-Qing,Liu, Li,Wang, Dong,Chen, Yong-Jun,Li, Chao-Jun. "Dual C-H activations of electron-deficient heteroarenes: Palladium-catalyzed oxidative cross coupling of thiazoles with azine N-oxides". . p. 4436 - 4444. Retrieved 2013/06/26.