5-Nitrobenzothiazole-2-thiol

Base Information

• Chemical Name: 5-Nitrobenzothiazole-2-thiol
• CAS No.: 58759-63-0
• Molecular Formula: C7H4N2O2S2
• Molecular Weight: 212.253
• Hs Code.: 2934200090
• ChEMBL ID: CHEMBL4852024
• DSSTox Substance ID: DTXSID80407351
• Nikkaji Number: J2.186.521D
• Mol file: 58759-63-0.mol

Synonyms:5-nitrobenzothiazole-2-thiol;58759-63-0;5-Nitrobenzothiazol-2-thiol;5-nitro-3H-1,3-benzothiazole-2-thione;5-NITRO-2-BENZOTHIAZOLETHIOL;5-Nitro-2(3H)-benzothiazolethione;MFCD00063382;2(3H)-Benzothiazolethione, 5-nitro-;5-nitrobenzo[d]thiazole-2-thiol;2(3H)-Benzothiazolethione,5-nitro-(9CI);SCHEMBL2002714;2-mercapto-5-nitrobenzothiazole;CHEMBL4852024;5-Nitro-2-mercapto benzothiazole;DTXSID80407351;NFZDOFMXGCPMCX-UHFFFAOYSA-N;AMY27818;2(3H)-Benzothiazolethione,5-nitro-;AKOS002667726;AKOS028108763;AB02548;2(3H)-BENZOTHIAZOLETHIONE, 5-NITRO-;5-NITROBENZOTHIAZOL-2-THIOL;DS-14156;SY108777;5-NITRO-1,3-BENZOTHIAZOLE-2-THIOL;FT-0720718;EN300-310572;F17507;A869371;2-Mercapto-6-nitrobenzothiazole;2-Benzothiazolethio;Z276572600

Chemical Property of 5-Nitrobenzothiazole-2-thiol

Chemical Property:

• Vapor Pressure: 5.38E-06mmHg at 25°C
• Melting Point: 223-225 °C
• Refractive Index: 1.802
• Boiling Point: 380.6 °C at 760 mmHg
• PKA: 8.18±0.20(Predicted)
• Flash Point: 184 °C
• PSA: 125.75000
• Density: 1.68 g/cm³
• LogP: 3.01640
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 211.97141972
• Heavy Atom Count: 13
• Complexity: 253

Purity/Quality:

99.3% ^*data from raw suppliers

5-Nitrobenzothiazole-2-thiol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)S2

Technology Process of 5-Nitrobenzothiazole-2-thiol

There total 9 articles about 5-Nitrobenzothiazole-2-thiol 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: 95.0%

6-fluoro-3-nitroaniline (369-36-8) + potassium ethyl xanthogenate (140-89-6) → 5-nitro-2-mercaptobenzothiazole (58759-63-0)

Guidance literature:

In N,N-dimethyl-formamide; at 100 ℃; for 2h;

DOI:10.1002/jhet.5570420440

Reference yield: 66.3%

6-fluoro-3-nitroaniline (369-36-8) + sodium O-ethyl dithiocarbonate (140-90-9) → 5-nitro-2-mercaptobenzothiazole (58759-63-0)

Guidance literature:

In N,N-dimethyl-formamide; at 10 ℃; for 4h; Inert atmosphere;

Reference yield: 62.0%

H2NC6H3(Cl)NO2 (6283-25-6) + potassium ethyl xanthogenate (140-89-6) → 5-nitro-2-mercaptobenzothiazole (58759-63-0)

Guidance literature:

In N,N-dimethyl-formamide; at 100 ℃; for 4h; Inert atmosphere;

DOI:10.1016/j.bmc.2015.11.011

upstream raw materials:

1-chloro-2,4-dinitro-benzene

6-fluoro-3-nitroaniline

potassium ethyl xanthogenate

dimethyl-dithiocarbamic acid-(2,4-dinitro-phenyl ester)

Downstream raw materials:

2-chloro-5-nitro-benzothiazole

C₈H₆N₂O₃S

5-nitro-3H-benzothiazol-2-one

Refernces

• 1、 Kumar, Sunil,Rathore,Garg, Gopal,Khatri, Kapil,Saxena, Rahul,Sahu, Sanjeev K.. "Synthesis and evaluation of some benzothiazole derivatives as antidiabetic agents". . p. 60 - 68. Retrieved 2017/02/15.
• 2、 -. "NADPH OXIDASE 4 INHIBITORS". Page/Page column 45. . Retrieved 2017/01/09.