2-Chloro-5-(trifluoromethyl)benzo[d]oxazole

Base Information

• Chemical Name: 2-Chloro-5-(trifluoromethyl)benzo[d]oxazole
• CAS No.: 114997-91-0
• Molecular Formula: C₈H₃ClF₃NO
• Molecular Weight: 221.566
• Hs Code.: 2934999090
• European Community (EC) Number: 859-111-5
• DSSTox Substance ID: DTXSID10556861
• Wikidata: Q82438571
• Mol file: 114997-91-0.mol

Synonyms:2-Chloro-5-(trifluoromethyl)benzo[d]oxazole;114997-91-0;2-CHLORO-5-(TRIFLUOROMETHYL)-1,3-BENZOXAZOLE;2-chloro-5-(trifluoromethyl)benzoxazole;Benzoxazole, 2-chloro-5-(trifluoromethyl)-;MFCD18250484;SCHEMBL3080166;DTXSID10556861;USIZXRJQPABFJF-UHFFFAOYSA-N;AKOS016004872;AB73088;AS-50056;SY102862;EN300-387878;O10726;A894090

Chemical Property of 2-Chloro-5-(trifluoromethyl)benzo[d]oxazole

Chemical Property:

• Boiling Point: 215.1±35.0 °C(Predicted)
• PKA: -3.86±0.10(Predicted)
• Density: 1.527±0.06 g/cm3(Predicted)
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 220.9855259
• Heavy Atom Count: 14
• Complexity: 223

Purity/Quality:

97% ^*data from raw suppliers

2-Chloro-5-(trifluoromethyl)benzo[d]oxazole ^*data from reagent 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=C(O2)Cl

Technology Process of 2-Chloro-5-(trifluoromethyl)benzo[d]oxazole

There total 5 articles about 2-Chloro-5-(trifluoromethyl)benzo[d]oxazole 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: 65.0%

5-(trifluoromethyl)-1,3-benzoxazole-2-thiol (13451-80-4) → 2-chloro-5-(trifluoromethyl)benzo[d]oxazole (114997-91-0)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; for 1h; Reflux;

Reference yield: 65.0%

→ 2-chloro-5-(trifluoromethyl)benzo[d]oxazole (114997-91-0)

Guidance literature:

Reference yield:

2-amino-4-(trifluoromethyl)phenol (454-81-9) → 2-chloro-5-(trifluoromethyl)benzo[d]oxazole (114997-91-0)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol

2: SOCl₂; DMF / toluene

With thionyl chloride; N,N-dimethyl-formamide; In ethanol; toluene;

DOI:10.1016/j.bmcl.2007.05.066

upstream raw materials:

5-(trifluoromethyl)-1,3-benzoxazole-2-thiol

2-amino-4-(trifluoromethyl)phenol

2-nitro-4-trifluoromethylphenol

2-chloro-3-nitro-5-trifluoromethylbenzene