2-(1,3-Benzothiazol-2-yl)-4-chlorophenol

Base Information

• Chemical Name: 2-(1,3-Benzothiazol-2-yl)-4-chlorophenol
• CAS No.: 6265-97-0
• Molecular Formula: C13H8 Cl N O S
• Molecular Weight: 261.732
• NSC Number: 33002
• DSSTox Substance ID: DTXSID40978219
• Nikkaji Number: J683.479E
• Wikidata: Q82963551
• ChEMBL ID: CHEMBL1806516
• Mol file: 6265-97-0.mol

Synonyms:6265-97-0;2-(1,3-Benzothiazol-2-yl)-4-chlorophenol;2-(2-Benzothiazolyl)-5-chlorophenol;NSC33002;2-(benzo[d]thiazol-2-yl)-4-chlorophenol;NSC 33002;Cambridge id 5156947;CBDivE_014662;SCHEMBL3591227;CHEMBL1806516;DTXSID40978219;ARK102859;NSC-33002;STK862724;AKOS001094160;2-(1,3-benzothiazol-2-yl)-4-chloro-phenol;AB00074675-01;SR-01000389682;SR-01000389682-1;Z57228538

Chemical Property of 2-(1,3-Benzothiazol-2-yl)-4-chlorophenol

Chemical Property:

• Vapor Pressure: 4.64E-05mmHg at 25°C
• Boiling Point: 349.6°C at 760 mmHg
• Flash Point: 165.3°C
• PSA: 61.36000
• Density: 1.47g/cm³
• LogP: 4.32230
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 261.0015127
• Heavy Atom Count: 17
• Complexity: 278

Purity/Quality:

2-(2-BENZOTHIAZOLYL)-4-CHLOROPHENOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)C3=C(C=CC(=C3)Cl)O

Technology Process of 2-(1,3-Benzothiazol-2-yl)-4-chlorophenol

There total 4 articles about 2-(1,3-Benzothiazol-2-yl)-4-chlorophenol 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%

2-amino-benzenethiol (137-07-5) + 5-chlorosalicyclaldehyde (635-93-8) → 2-(2'-Hydroxy-5'-chlorophenyl)benzothiazole (6265-97-0)

Guidance literature:

With silver nitrate; In dimethyl sulfoxide; at 20 ℃;

DOI:10.1002/aoc.4284

Reference yield: 86.0%

5-chloro-2-hydroxybenzoic acid (321-14-2) + 2-amino-benzenethiol (137-07-5) → 2-(2'-Hydroxy-5'-chlorophenyl)benzothiazole (6265-97-0)

Guidance literature:

With triphenyl phosphite; tetrabutylammomium bromide; at 120 ℃; for 0.25h;

DOI:10.1016/j.tetlet.2012.10.035

Reference yield: 52.0%

1,3-Benzothiazole (95-16-9) + N-(4-chlorophenoxy)acetamide → 2-(2'-Hydroxy-5'-chlorophenyl)benzothiazole (6265-97-0)

Guidance literature:

With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; cesium acetate; silver(I) triflimide; In dimethyl sulfoxide; at 85 ℃; for 30h; Inert atmosphere;

DOI:10.1039/c6sc03169b

upstream raw materials:

5-chloro-2-hydroxybenzoic acid

2-amino-benzenethiol

5-chlorosalicyclaldehyde

1,3-Benzothiazole