3-Phenyl-1,3-benzothiazol-2(3h)-one

Base Information

• Chemical Name: 3-Phenyl-1,3-benzothiazol-2(3h)-one
• CAS No.: 41631-62-3
• Molecular Formula: C₁₃H₉NOS
• Molecular Weight: 227.287
• NSC Number: 158618
• DSSTox Substance ID: DTXSID80303501
• Nikkaji Number: J308.223G
• Wikidata: Q82048831
• Mol file: 41631-62-3.mol

Synonyms:3-phenyl-1,3-benzothiazol-2(3h)-one;3-phenyl-1,3-benzothiazol-2-one;41631-62-3;NSC158618;SCHEMBL6365907;DTXSID80303501;AKOS024323643;NSC-158618;3-PHENYL-2(3H)-BENZOTHIAZOLONE

Chemical Property of 3-Phenyl-1,3-benzothiazol-2(3h)-one

Chemical Property:

• Vapor Pressure: 2.97E-06mmHg at 25°C
• Boiling Point: 388.9°C at 760 mmHg
• Flash Point: 189°C
• PSA: 50.24000
• Density: 1.338g/cm³
• LogP: 3.05220
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 227.04048508
• Heavy Atom Count: 16
• Complexity: 275

Purity/Quality:

99% ^*data from raw suppliers

3-PHENYL-2(3H)-BENZOTHIAZOLONE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C3=CC=CC=C3SC2=O

Technology Process of 3-Phenyl-1,3-benzothiazol-2(3h)-one

There total 5 articles about 3-Phenyl-1,3-benzothiazol-2(3h)-one 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: 56.0%

→ 3-Phenyl-2(3H)-benzothiazolon (41631-62-3)

Guidance literature:

With sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene; copper(l) chloride; at 120 ℃; for 12h;

Reference yield: 52.0%

2-iodo-N-phenylbenzeneamine (61613-21-6) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-Phenyl-2(3H)-benzothiazolon (41631-62-3)

Guidance literature:

With copper(ll) bromide; at 120 ℃; for 15h;

DOI:10.1039/c3ra46803h

Reference yield:

3-phenyl-2-nitrosiminobenzothiazoline → 3-Phenyl-2(3H)-benzothiazolon (41631-62-3)

Guidance literature:

In methanol; at 62.3 ℃; Kinetics;

DOI:10.1021/ja010659k

upstream raw materials:

3-phenyl-2,3-dihydro-1,3-benzothiazol-2-imine

2-iodo-N-phenylbenzeneamine

N,N-dimethyl-formamide

Downstream raw materials:

3-phenylbenzo[d]thiazole-2(3H)-thione

2-(phenylamino)-benzenethiol

1,3-bis-(3-phenyl-benzothiazol-2-yl)-trimethinium ; iodide