2-(trifluoromethyl)-4H-3,1-benzoxazin-4-one

Base Information

• Chemical Name: 2-(trifluoromethyl)-4H-3,1-benzoxazin-4-one
• CAS No.: 16062-71-8
• Molecular Formula: C9H4F3NO2
• Molecular Weight: 215.131
• DSSTox Substance ID: DTXSID00358770
• Nikkaji Number: J272.805B
• Wikidata: Q82139605
• Pharos Ligand ID: 71HYYQBQ4GK2
• ChEMBL ID: CHEMBL145618
• Mol file: 16062-71-8.mol

Synonyms:2-(trifluoromethyl)-4H-3,1-benzoxazin-4-one;16062-71-8;2-(trifluoromethyl)-3,1-benzoxazin-4-one;4H-3,1-Benzoxazin-4-one, 2-(trifluoromethyl)-;CHEMBL145618;SCHEMBL6259019;DTXSID00358770;BDBM50406242;MFCD00175074;STK505576;AKOS003629727;LS-02975;2-Trifluoromethylbenzo[d][1,3]oxazin-4-one;CS-0328613;4H-3,1-benzoxazine-4-one, 2-trifluoromethyl-;2-(Trifluoromethyl)-4H-benzo[d][1,3]oxazin-4-one

Chemical Property of 2-(trifluoromethyl)-4H-3,1-benzoxazin-4-one

Chemical Property:

• PSA: 43.10000
• LogP: 2.20680
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 215.01941286
• Heavy Atom Count: 15
• Complexity: 311

Purity/Quality:

98%min ^*data from raw suppliers

2-(Trifluoromethyl)-4H-3,1-benzoxazin-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(trifluoromethyl)-4H-3,1-benzoxazin-4-one

There total 13 articles about 2-(trifluoromethyl)-4H-3,1-benzoxazin-4-one 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%

anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) + trifluoroacetic anhydride (407-25-0) → 2-trifluoromethyl-4H-3,1-benzoxazin-4-one (16062-71-8)

Guidance literature:

In neat (no solvent); at 130 ℃; for 6h; Sealed tube; Inert atmosphere;

DOI:10.1021/jacs.5b07726

Reference yield: 99.0%

anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 2-trifluoromethyl-4H-3,1-benzoxazin-4-one (16062-71-8)

Guidance literature:

Reference yield: 83.0%

anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) + trifluoroacetic acid (76-05-1) → 2-trifluoromethyl-4H-3,1-benzoxazin-4-one (16062-71-8)

Guidance literature:

anthranilic acid; trifluoroacetic acid; With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In toluene; at 20 ℃; for 2h;

With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In toluene; at 110 - 115 ℃;

DOI:10.1021/acs.joc.8b00389

upstream raw materials:

N-(trifluoroacetyl)anthranilic acid

anthranilic acid

trifluoroacetic anhydride

isatoic anhydride

Downstream raw materials:

3-Oxo-N-thiazol-2-yl-3-[2-(2,2,2-trifluoro-acetylamino)-phenyl]-propionamide

3-<2-(3-indolyl)ethyl>-2-(trifluoromethyl)-4(3H)-quinazolinone

N-phenyl-2-(2,2,2-trifluoroacetamido)benzamide

ethyl o-(trifluoroacetamido)benzoate