2-Phenylbenzothiazole

Base Information

• Chemical Name: 2-Phenylbenzothiazole
• CAS No.: 883-93-2
• Molecular Formula: C13H9NS
• Molecular Weight: 211.287
• Hs Code.: 29342080
• European Community (EC) Number: 212-935-3
• NSC Number: 2034,1854
• UNII: FO573G4BGT
• DSSTox Substance ID: DTXSID80236946
• Nikkaji Number: J25.695A
• Wikidata: Q27278099
• ChEMBL ID: CHEMBL2272273
• Mol file: 883-93-2.mol

Synonyms:2-PBT;2-phenylbenzothiazole;phenylbenzothiazole

Chemical Property of 2-Phenylbenzothiazole

Chemical Property:

• Appearance/Colour: grey needle-like crystals
• Vapor Pressure: 5.84E-05mmHg at 25°C
• Melting Point: 111-113 °C(lit.)
• Refractive Index: 1.684
• Boiling Point: 356.9 °C at 760 mmHg
• PKA: 0.80±0.10(Predicted)
• Flash Point: 174.4 °C
• PSA: 41.13000
• Density: 1.231 g/cm³
• LogP: 3.96330
• Storage Temp.: Store below +30°C.
• Solubility.: Acetonitrile (Slightly), DMSO (Slightly)
• Water Solubility.: INSOLUBLE
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 211.04557046
• Heavy Atom Count: 15
• Complexity: 213

Purity/Quality:

97% ^*data from raw suppliers

2-Phenylbenzothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 24/25-26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Thiazoles
• Canonical SMILES: C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2
• Uses: 2-Phenylbenzothiazole is an organic compound that was detected in water and sediment from sedimentation ponds as a contaminant.

Technology Process of 2-Phenylbenzothiazole

There total 510 articles about 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: 99.0%

benzoic acid anhydride (93-97-0) + 2-amino-benzenethiol (137-07-5) → 2-Phenylbenzothiazole (883-93-2)

Guidance literature:

In 1-methyl-pyrrolidin-2-one; water; at 400 ℃; for 0.00277778h; under 300030 Torr; Pressure; Supercritical conditions;

Reference yield: 99.0%

benzonitrile (100-47-0) + 2-amino-benzenethiol (137-07-5) → 2-Phenylbenzothiazole (883-93-2)

Guidance literature:

With trifluorormethanesulfonic acid; at 25 ℃; for 14h;

Reference yield: 98.0%

benzaldehyde (100-52-7) + 2-Aminophenyl disulfide (1141-88-4) → 2-Phenylbenzothiazole (883-93-2)

Guidance literature:

With 1,10-Phenanthroline; copper(II) choride dihydrate; potassium carbonate; sulfur; In water; at 100 ℃; for 24h;

DOI:10.1002/chem.201103525

upstream raw materials:

1,3-Benzothiazole

benzoyl chloride

benzylidene dichloride

zinc 2-aminobenzenethiolate

Downstream raw materials:

1-methyl-2-phenylbenzothiazolium iodide

6-bromo-2-phenylbenzo[d]thiazole

6-nitro-2-phenyl-benzothiazole

2-amino-benzenethiol

Refernces

Cyclometalated Iridium(III) complexes of azadipyrromethene chromophores

10.1021/om4007032

The research, investigates the synthesis, properties, and potential applications of cyclometalated iridium(III) complexes incorporating azadipyrromethene ligands. The purpose of this study is to combine the visible excitability of azadipyrromethenes with the triplet-state photoproperties of iridium(III) complexes, aiming to create new materials with desirable optical and electrochemical properties for applications in areas such as light-emitting diodes (OLEDs), metal ion sensors, and biological tags. The researchers used base-assisted transmetalation from boron to synthesize a series of iridium(III) complexes with various cyclometalating ligands, such as 2-phenylpyridine (ppy), p-tolylpyridine (tpy), and 2-phenylbenzothiazole (bt), and azadipyrromethene ligands like LaBr2. The resulting complexes were characterized by various techniques, including X-ray crystallography, cyclic voltammetry, and density functional theory (DFT) calculations. The key findings include the preservation of the common four-aryl geometry of azadipyrromethenes in the six-coordinate iridium(III) complexes, the dominance of azadipyrromethene absorption bands in the optical spectra, and the identification of the azadipyrromethene as the site of one-electron reduction. The study concludes that these new complexes exhibit electroactive properties with reversible reductions and oxidations, and their optical properties are mainly governed by the azadipyrromethene ligand. The results suggest that the electrooptical properties of azadipyrromethene ligands could be extended to other metal complexes and materials, opening up new possibilities for the development of functional materials.