5-(Trifluoromethyl)-1,3-benzothiazole

Base Information

• Chemical Name: 5-(Trifluoromethyl)-1,3-benzothiazole
• CAS No.: 131337-62-7
• Molecular Formula: C8H4 F3 N S
• Molecular Weight: 203.18
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID10601426
• Nikkaji Number: J3.161.959I
• Wikidata: Q82498079
• Mol file: 131337-62-7.mol

Synonyms:5-(trifluoromethyl)-1,3-benzothiazole;131337-62-7;5-TRIFLUOROMETHYLBENZOTHIAZOLE;5-(Trifluoromethyl)benzo[d]thiazole;SCHEMBL1538312;DTXSID10601426;AKOS022180745;DA-12574;PS-11322;CS-0527760

Chemical Property of 5-(Trifluoromethyl)-1,3-benzothiazole

Chemical Property:

• PSA: 41.13000
• LogP: 3.31510
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 203.00165479
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C(F)(F)F)N=CS2

Technology Process of 5-(Trifluoromethyl)-1,3-benzothiazole

There total 4 articles about 5-(Trifluoromethyl)-1,3-benzothiazole 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: 88.0%

tert-butylisonitrile (119072-55-8,7188-38-7) + 2-amino-4-(trifluoromethyl)benzenethiol hydrochloride (4274-38-8) → 5-(trifluoromethyl)-1,3-benzothiazole (131337-62-7)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,4-dioxane; at 20 ℃; for 2h;

DOI:10.1021/jo400002f

Reference yield: 72.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-amino-4-trifluoromethylthiophenol (19406-49-6) → 5-(trifluoromethyl)-1,3-benzothiazole (131337-62-7)

Guidance literature:

With scandium tris(trifluoromethanesulfonate); In tetrahydrofuran; water; at 20 ℃; for 72h;

DOI:10.1002/cmdc.201000297

Reference yield:

1,3-Benzothiazole (95-16-9) + trifluoromethane sulfonyl chloride (421-83-0) → 5-(trifluoromethyl)-1,3-benzothiazole (131337-62-7) + 7-(trifluoromethyl)-1,3-benzothiazole (1433179-73-7) + 6-(trifluoromethyl)benzo[d]thiazole (131106-70-2) + 4-(trifluoromethyl)benzothiazole (131106-69-9) + 2-(trifluoromethyl)-1,3-benzothiazole (14468-40-7)

Guidance literature:

With N,N,N,N-tetraethylammonium tetrafluoroborate; triethylamine; In acetonitrile; Overall yield = 35 percentSpectr.; Electrochemical reaction;

DOI:10.1021/acs.orglett.9b02948

upstream raw materials:

formaldehyd

2-amino-4-trifluoromethylthiophenol

tert-butylisonitrile

2-amino-4-(trifluoromethyl)benzenethiol hydrochloride

Downstream raw materials:

2-phenyl-5-(trifluoromethyl)-1,3-benzothiazole

N-phenyl-5-(trifluoromethyl)benzothiazole-2-carbothioamide