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:

99% ^*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:

2-([1,1′-biphenyl]-4-yl)benzo[d]thiazole

Refernces

• 1、 Duan, Dehao,Han, Xiaowei,He, Haiping,Huang, Panpan,Li, Hong,Nie, Liang,Peng, Xiangjun,Tang, Bo,Wang, Hanyu,Wei, Yifei. "Graphene oxide-catalyzed synthesis of benzothiazoles with amines and elemental sulfur via oxidative coupling strategy of amines to imines". . . Retrieved 2022/01/13.
• 2、 Dhawale, Kiran D.,Ingale, Ajit P.,Shinde, Sandeep V.,Thorat, Nitin M.,Patil, Limbraj R.. "ZnO-NPs catalyzed condensation of 2-aminothiophenol and aryl/alkyl nitriles: Efficient green synthesis of 2-substituted benzothiazoles". . p. 1588 - 1601. Retrieved 2021/03/18.