2-[4-(Trifluoromethyl)phenyl]-1,3-benzothiazole

Base Information

• Chemical Name: 2-[4-(Trifluoromethyl)phenyl]-1,3-benzothiazole
• CAS No.: 134384-31-9
• Molecular Formula: C14H8F3NS
• Molecular Weight: 279.285
• ChEMBL ID: CHEMBL1903926
• DSSTox Substance ID: DTXSID00564314
• Nikkaji Number: J1.990.263C
• Wikidata: Q82448993
• Mol file: 134384-31-9.mol

Synonyms:134384-31-9;2-[4-(Trifluoromethyl)phenyl]-1,3-benzothiazole;2-(4-TRIFLUOROMETHYL-PHENYL)-BENZOTHIAZOLE;2-(4-(Trifluoromethyl)phenyl)benzo[d]thiazole;2-(4-trifluoromethylphenyl)benzothiazole;MLS003269486;SCHEMBL593642;CHEMBL1903926;DTXSID00564314;DOKWHKZKJQGXGV-UHFFFAOYSA-N;SMR001949455

Chemical Property of 2-[4-(Trifluoromethyl)phenyl]-1,3-benzothiazole

Chemical Property:

• Melting Point: 161-162 °C
• Boiling Point: 355.8±52.0 °C(Predicted)
• PKA: 0.09±0.10(Predicted)
• PSA: 41.13000
• Density: 1.362±0.06 g/cm3(Predicted)
• LogP: 4.98210
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 279.03295492
• Heavy Atom Count: 19
• Complexity: 312

Purity/Quality:

99% ^*data from raw suppliers

2-[4-(TRIFLUOROMETHYL)PHENYL]-BENZOTHIAZOLE 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=CC=C(C=C3)C(F)(F)F

Technology Process of 2-[4-(Trifluoromethyl)phenyl]-1,3-benzothiazole

There total 42 articles about 2-[4-(Trifluoromethyl)phenyl]-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: 100.0%

2-(p-trifluoromethylphenyl)benzothiazoline (1104416-85-4) → 2-(4-trifluoromethylphenyl)benzothiazole (134384-31-9)

Guidance literature:

In chloroform; at 20 ℃; for 5h;

DOI:10.1016/j.molstruc.2011.12.001

Reference yield: 98.0%

4-Trifluoromethylbenzaldehyde (455-19-6) + 2-amino-benzenethiol (137-07-5) → 2-(4-trifluoromethylphenyl)benzothiazole (134384-31-9)

Guidance literature:

With oxygen; 1-(2,2-diphenyl-2λ⁴,3λ⁴-[1,3,2]diazaborolo[4,5,1-ij]quinolin-1(2H)-yl)-3-phenylpropan-1-one; In dimethyl sulfoxide; at 20 ℃; for 10h; Irradiation; Green chemistry;

DOI:10.1039/d1gc01063h

Reference yield: 98.0%

1,3-Benzothiazole (95-16-9) + p-trifluoromethylphenyl bromide (402-43-7) → 2-(4-trifluoromethylphenyl)benzothiazole (134384-31-9)

Guidance literature:

With dichlorobis(chlorodi-tert-butylphosphine) palladium(II); Cu[9,9-dimethyl-4,5-bis(diphenylphosphine)xanthene]I; caesium carbonate; In toluene; at 100 ℃; Inert atmosphere;

DOI:10.1021/ja100354j

upstream raw materials:

4-trifluoromethyl-phenyl acetyl chloride

2-amino-benzenethiol

4-CF₃C₆H₄CN

1,3-Benzothiazole