3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine

Base Information

• Chemical Name: 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine
• CAS No.: 32278-16-3
• Molecular Formula: C12H17 N O
• Molecular Weight: 191.27
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40377208
• Mol file: 32278-16-3.mol

Synonyms:32278-16-3;3-(tert-butyl)-3,4-dihydro-2H-1,4-benzoxazine;3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;3-(tert-Butyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine;SCHEMBL12158836;DTXSID40377208;MFCD01936013;AKOS005070516;4M-326S;CS-0333025;FT-0680375;3-t-butyl-3,4-dihydro-2h-[1,4]-benzoxazine;A875656;J-510997

Chemical Property of 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine

Chemical Property:

• Vapor Pressure: 0.00242mmHg at 25°C
• Melting Point: 66,5-77°C
• Boiling Point: 287.9 °C at 760 mmHg
• Flash Point: 116.6 °C
• PSA: 21.26000
• Density: 1.008 g/cm³
• LogP: 3.04360
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 191.131014166
• Heavy Atom Count: 14
• Complexity: 197

Purity/Quality:

97% ^*data from raw suppliers

3-(tert-Butyl)-3,4-dihydro-2H-1,4-benzoxazine >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1COC2=CC=CC=C2N1

Technology Process of 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine

There total 7 articles about 3-tert-butyl-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: 97.0%

3,3-dimethyl-1-(2-nitrophenoxy)-2-butanone (32278-17-4) → (RS)-3-tert-butyl-3,4-dihydro-2H-[1,4]benzoxazine (32278-16-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; at 25 ℃; under 3040 Torr;

DOI:10.1002/jhet.5570400611

Reference yield: 39.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 3,3-dimethyl-1-(2-nitrophenoxy)-2-butanone (32278-17-4) → (RS)-3-tert-butyl-3,4-dihydro-2H-[1,4]benzoxazine (32278-16-3) + 3-(tert-butyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; water; at 25 ℃; under 3040 Torr;

DOI:10.1002/jhet.5570400611

Reference yield:

2-hydroxynitrobenzene (88-75-5,78813-12-4) → (RS)-3-tert-butyl-3,4-dihydro-2H-[1,4]benzoxazine (32278-16-3)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 88 percent / NaH / dimethylformamide / 6.5 h / 20 °C

2.1: O₃ / methanol / -78 °C

2.2: Me₂S; p-CH₃C₆H₄SO₃H / methanol / -78 - 20 °C

2.3: 98 percent / amberlyst-15 / acetone / 20 °C

3.1: 97 percent / H₂ / Pd/C / methanol / 25 °C / 3040 Torr

With hydrogen; sodium hydride; ozone; palladium on activated charcoal; In methanol; N,N-dimethyl-formamide;

DOI:10.1002/jhet.5570400611

upstream raw materials:

1-Bromopinacolon

2-hydroxynitrobenzene

formaldehyd

3,3-dimethyl-1-(2-nitrophenoxy)-2-butanone

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