7-(Trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

Base Information

• Chemical Name: 7-(Trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
• CAS No.: 347-41-1
• Molecular Formula: C9H8 F3 N O
• Molecular Weight: 203.164
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80679718
• Wikidata: Q82603175
• Mol file: 347-41-1.mol

Synonyms:7-(Trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine;347-41-1;3,4-Dihydro-7-(trifluoromethyl)-2H-1,4-benzoxazine;7-TRIFLUOROMETHYL-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE;SCHEMBL17027034;DTXSID80679718;YEPAXHCFTVUJLJ-UHFFFAOYSA-N;AKOS026675810;AB64552;TS-02886;CS-0030019;EN300-800029

Chemical Property of 7-(Trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

Chemical Property:

• PSA: 21.26000
• LogP: 2.64770
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 203.05579836
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

99% ^*data from raw suppliers

7-Trifluoromethyl-3,4-dihydro-2H-benzo[1,4]oxazine 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(N1)C=CC(=C2)C(F)(F)F

Technology Process of 7-(Trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine

There total 3 articles about 7-(Trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine 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: 83.6%

7-(trifluoromethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one → 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (347-41-1)

Guidance literature:

With diborane; In tetrahydrofuran; at 0 - 80 ℃; for 2h; Inert atmosphere;

Reference yield: 66.0%

→ 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (347-41-1)

Guidance literature:

With borane-THF; at 70 ℃; for 1h; Inert atmosphere;

Reference yield:

2-hydroxy-4-(trifluoromethyl)aniline (454-82-0) → 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (347-41-1)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydrogencarbonate / diethylene glycol dimethyl ether / 0 - 80 °C

2: diborane / tetrahydrofuran / 2 h / 0 - 80 °C / Inert atmosphere

With sodium hydrogencarbonate; diborane; In tetrahydrofuran; diethylene glycol dimethyl ether;

upstream raw materials:

2-hydroxy-4-(trifluoromethyl)aniline

Downstream raw materials:

C₁₉H₁₄F₃NO₂

Refernces

• 1、 -. "NEW PHENYLAZETIDINECARBOXYLATE OR -CARBOXAMIDE COMPOUNDS". Paragraph 0885; 0949-0952. . Retrieved 2017/04/12.