2-Methyl-6-nitro-2H-benzo[B][1,4]oxazin-3(4H)-one

Base Information

• Chemical Name: 2-Methyl-6-nitro-2H-benzo[B][1,4]oxazin-3(4H)-one
• CAS No.: 57463-01-1
• Molecular Formula: C₉H₈N₂O₄
• Molecular Weight: 208.174
• DSSTox Substance ID: DTXSID80400423
• Nikkaji Number: J2.190.532A
• Mol file: 57463-01-1.mol

Synonyms:57463-01-1;2-METHYL-6-NITRO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE;2-Methyl-6-nitro-2,4-dihydro-1,4-benzoxazin-3-one;2-methyl-6-nitro-2H-1,4-benzoxazin-3(4H)-one;2-methyl-6-nitro-4H-1,4-benzoxazin-3-one;MFCD03931830;2-methyl-6-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one;SCHEMBL3590372;DTXSID80400423;JIRMEYNXGZSORX-UHFFFAOYSA-N;STK736683;AKOS003393681;AB16868;LS-07909;CS-0204622;FT-0761664;EN300-330024;2-Methyl-6-nitro-2H-1,4-benzooxazine-3(4H)-one

Chemical Property of 2-Methyl-6-nitro-2H-benzo[B][1,4]oxazin-3(4H)-one

Chemical Property:

• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 208.04840674
• Heavy Atom Count: 15
• Complexity: 288

Purity/Quality:

98%min ^*data from raw suppliers

2-methyl-6-nitro-2H-1,4-benzoxazin-3(4H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(=O)NC2=C(O1)C=CC(=C2)[N+](=O)[O-]

Technology Process of 2-Methyl-6-nitro-2H-benzo[B][1,4]oxazin-3(4H)-one

There total 4 articles about 2-Methyl-6-nitro-2H-benzo[B][1,4]oxazin-3(4H)-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: 90.0%

α-bromopropionyl bromide (563-76-8) + 2-hydroxy-5-nitroaniline (99-57-0) → 3,4-dihydro-2-methyl-6-nitro-3-oxo-2H-1,4-benzoxazine (57463-01-1)

Guidance literature:

With potassium carbonate; In acetonitrile; at 0 ℃; Reflux;

Reference yield: 82.0%

Ethyl 2-bromopropionate (535-11-5,41978-69-2) + 2-hydroxy-5-nitroaniline (99-57-0) → 3,4-dihydro-2-methyl-6-nitro-3-oxo-2H-1,4-benzoxazine (57463-01-1)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; 1,8-diazabicyclo[5.4.0]undec-7-ene; at 180 ℃; for 0.05h; microwave irradiation;

DOI:10.1016/j.tet.2005.04.072

Reference yield:

2-(2-chloro-propionylamino)-4-nitro-phenol → 3,4-dihydro-2-methyl-6-nitro-3-oxo-2H-1,4-benzoxazine (57463-01-1)

Guidance literature:

With sodium ethanolate; potassium iodide; In ethanol; Heating;

upstream raw materials:

Ethyl 2-bromopropionate

2-hydroxy-5-nitroaniline

α-bromopropionyl bromide

Downstream raw materials:

4-(2,3-dihydroxy-propyl)-2-methyl-6-nitro-4H-benzo[1,4]oxazin-3-one

6-amino-2-methyl-4H-benzo[1,4]oxazin-3-one

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