6-Nitro-2-phenylbenzothiazole

Base Information

• Chemical Name: 6-Nitro-2-phenylbenzothiazole
• CAS No.: 38338-23-7
• Molecular Formula: C13H8N2O2S
• Molecular Weight: 256.285
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30363756
• Nikkaji Number: J2.670.961J
• Wikidata: Q82147497
• Mol file: 38338-23-7.mol

Synonyms:6-Nitro-2-phenylbenzothiazole;38338-23-7;6-Nitro-2-phenylbenzo[d]thiazole;6-nitro-2-phenyl-1,3-benzothiazole;2-Phenyl-6-nitrobenzothiazole;SCHEMBL2136576;DTXSID30363756;MFCD07776212;AKOS027381798;FT-0717117

Chemical Property of 6-Nitro-2-phenylbenzothiazole

Chemical Property:

• Vapor Pressure: 1.52E-07mmHg at 25°C
• Refractive Index: 1.71
• Boiling Point: 440.4 °C at 760mmHg
• Flash Point: 220.2 °C
• PSA: 86.95000
• Density: 1.397 g/cm³
• LogP: 4.39470
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 256.03064868
• Heavy Atom Count: 18
• Complexity: 315

Purity/Quality:

99% ^*data from raw suppliers

6-Nitro-2-phenylbenzo[d]thiazole 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

Technology Process of 6-Nitro-2-phenylbenzothiazole

There total 19 articles about 6-Nitro-2-phenylbenzothiazole 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: 95.8%

bromobenzene (108-86-1,52753-63-6) + 6-nitrobenzo[d]thiazole (2942-06-5) → 6-nitro-2-phenyl-benzothiazole (38338-23-7)

Guidance literature:

With bis(benzonitrile)palladium(II) dichloride; 1,10-Phenanthroline; 1-aza-4,6,11-trioxa-5-boratricyclo[3.3.3.0(1,5)]undecane; diisopropylamine; In water; dimethyl sulfoxide; butan-1-ol; at 70 ℃; for 9h; Reagent/catalyst; Solvent;

Reference yield: 95.0%

2-Phenylbenzothiazole (883-93-2) → 6-nitro-2-phenyl-benzothiazole (38338-23-7)

Guidance literature:

With nitric acid; at 5 ℃; for 1.16667h;

Reference yield: 94.0%

benzaldehyde (100-52-7) + 6-nitrobenzo[d]thiazole (2942-06-5) → 6-nitro-2-phenyl-benzothiazole (38338-23-7)

Guidance literature:

With tert.-butylhydroperoxide; N-chloro-succinimide; In decane; dimethyl sulfoxide; at 120 ℃; for 12h; Inert atmosphere;

DOI:10.1016/j.tetlet.2020.151807

upstream raw materials:

2-Phenylbenzothiazole

N-(4-nitrophenyl)thiobenzamide

2-amino-5-nitrobenzenethiol

benzoyl chloride

Downstream raw materials:

C₂₈H₃₄N₄OS₂

C₂₈H₃₂N₄O₂S₂

C₁₅H₁₁ClN₂OS

2-phenylbenzo[d]thiazole-6-amine

Refernces

• 1、 Bai, Jin,Yan, Sijia,Zhang, Zhuxia,Guo, Zhen,Zhou, Cong-Ying. "Visible-Light Carbon Nitride-Catalyzed Aerobic Cyclization of Thiobenzanilides under Ambient Air Conditions". supporting information. p. 4843 - 4848. Retrieved 2021/06/28.
• 2、 Bouchet, Lydia M.,Heredia, Adrián A.,Argüello, Juan E.,Schmidt, Luciana C.. "Riboflavin as Photoredox Catalyst in the Cyclization of Thiobenzanilides: Synthesis of 2-Substituted Benzothiazoles". supporting information. p. 610 - 614. Retrieved 2020/01/31.