Benzothiazole, 2-(2-nitrophenyl)-

Base Information

• Chemical Name: Benzothiazole, 2-(2-nitrophenyl)-
• CAS No.: 6269-45-0
• Molecular Formula: C13H8N2O2S
• Molecular Weight: 256.285
• NSC Number: 33752
• DSSTox Substance ID: DTXSID30211748
• Nikkaji Number: J989.591D
• Wikidata: Q83086730
• ChEMBL ID: CHEMBL1774675
• Mol file: 6269-45-0.mol

Synonyms:2-(2-Nitrophenyl)benzothiazole;2-(2-nitrophenyl)-1,3-benzothiazole;6269-45-0;Benzothiazole, 2-(2-nitrophenyl)-;BRN 0223818;NSC33752;SCHEMBL3053833;2-(o-nitrophenyl)-benzothiazole;CHEMBL1774675;DTXSID30211748;2-(2-nitrophenyl)benzo[d]thiazole;C13-H8-N2-O2-S;ARK102872;NSC 33752;NSC-33752;STL200062;AKOS015859227;2-(2-NITRO-PHENYL)-BENZOTHIAZOLE;LS-40804

Chemical Property of Benzothiazole, 2-(2-nitrophenyl)-

Chemical Property:

• Vapor Pressure: 1.48E-07mmHg at 25°C
• Melting Point: 123-125 °C
• Boiling Point: 440.8°C at 760 mmHg
• PKA: -0.14±0.10(Predicted)
• Flash Point: 220.4°C
• PSA: 86.95000
• Density: 1.397g/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: 321

Purity/Quality:

99% ^*data from raw suppliers

2-(2-NITRO-PHENYL)BENZOTHIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)[N+](=O)[O-]

Technology Process of Benzothiazole, 2-(2-nitrophenyl)-

There total 32 articles about Benzothiazole, 2-(2-nitrophenyl)- 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: 96.0%

2-amino-benzenethiol (137-07-5) + 2-nitro-benzaldehyde (552-89-6) → 2-(2-nitrophenyl)benzo[d]thiazole (6269-45-0)

Guidance literature:

With air; epichlorohydrin cross-linked β-cyclodextrin polymer β-CDP; In water; at 60 ℃; for 3h; Green chemistry;

DOI:10.1080/17415993.2015.1089874

Reference yield: 91.0%

2-amino-benzenethiol (137-07-5) + o-nitrobenzonitrile (612-24-8) → 2-(2-nitrophenyl)benzo[d]thiazole (6269-45-0)

Guidance literature:

With zinc(II) oxide; In neat (no solvent); at 70 ℃; chemoselective reaction; Green chemistry;

DOI:10.1080/00397911.2021.1894577

Reference yield: 90.0%

2-amino-benzenethiol (137-07-5) + 2-nitro-benzaldehyde (552-89-6) → 2-(2-nitrophenyl)benzo[d]thiazole (6269-45-0)

Guidance literature:

In neat (no solvent); at 20 ℃; for 0.666667h;

DOI:10.1016/j.ica.2018.09.042

upstream raw materials:

2-amino-benzenethiol

2-nitro-benzaldehyde

2-nitrobenzyl chloride

ortho-nitrobenzoic acid

Downstream raw materials:

2-(2-aminophenyl)benzthiazole

indazolo<3,2-b>benzothiazole

2-[2-(t-Boc-L-alanylamino)phenyl]benzothiazole

2-[2-(t-Boc-β-alanylamino)phenyl]benzothiazole