4-(Trifluoromethyl)-1,3-benzothiazole

Base Information

• Chemical Name: 4-(Trifluoromethyl)-1,3-benzothiazole
• CAS No.: 131106-69-9
• Molecular Formula: C8H4F3NS
• Molecular Weight: 203.1842696
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID70564280
• Wikidata: Q82448941
• Mol file: 131106-69-9.mol

Synonyms:131106-69-9;4-(TRIFLUOROMETHYL)-1,3-BENZOTHIAZOLE;4-(Trifluoromethyl)benzo[d]thiazole;Benzothiazole, 4-(trifluoromethyl)- (9CI);SCHEMBL15465950;DTXSID70564280;AIPBYYUSDFZPQP-UHFFFAOYSA-N;CS-0375094

Chemical Property of 4-(Trifluoromethyl)-1,3-benzothiazole

Chemical Property:

• Melting Point: 42 °C
• Boiling Point: 236.1±35.0 °C(Predicted)
• PKA: -1.68±0.10(Predicted)
• PSA: 41.13000
• Density: 1.453±0.06 g/cm3(Predicted)
• LogP: 3.31510
• XLogP3: 3.3
• 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:

97% purity ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C2C(=C1)SC=N2)C(F)(F)F

Technology Process of 4-(Trifluoromethyl)-1,3-benzothiazole

There total 4 articles about 4-(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: 79.0%

4-(trifluoromethyl)-1,3-benzothiazole-2-thiol → 4-(trifluoromethyl)benzothiazole (131106-69-9)

Guidance literature:

With iron; acetic acid; at 110 ℃; for 3h;

Reference yield:

4-(trifluoromethyl)benzo[d]thiazol-2-amine (60388-36-5) → 4-(trifluoromethyl)benzothiazole (131106-69-9)

Guidance literature:

With phosphoric acid; hypophosphorous acid; sodium nitrite; Yield given. Multistep reaction; 1.) water, 0 deg C, 30 min, 2.) RT;

DOI:10.1021/jm00105a018

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:

4-(trifluoromethyl)benzo[d]thiazol-2-amine

1,3-Benzothiazole

trifluoromethane sulfonyl chloride