2H-3,1-Benzoxazin-2-one, 1,4-dihydro-1-phenyl-

Base Information

• Chemical Name: 2H-3,1-Benzoxazin-2-one, 1,4-dihydro-1-phenyl-
• CAS No.: 13213-90-6
• Molecular Formula: C14H11NO2
• Molecular Weight: 225.247
• DSSTox Substance ID: DTXSID80157364
• Wikidata: Q83025509
• Mol file: 13213-90-6.mol

Synonyms:BRN 0651603;VUFB-6775;2H-3,1-BENZOXAZIN-2-ONE, 1,4-DIHYDRO-1-PHENYL-;1,4-Dihydro-1-phenyl-2H-3,1-benzoxazin-2-one;13213-90-6;DTXSID80157364;LS-41950

Chemical Property of 2H-3,1-Benzoxazin-2-one, 1,4-dihydro-1-phenyl-

Chemical Property:

• Vapor Pressure: 1.06E-05mmHg at 25°C
• Boiling Point: 371.1°Cat760mmHg
• Flash Point: 178.2°C
• PSA: 29.54000
• Density: 1.257g/cm³
• LogP: 3.53990
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 225.078978594
• Heavy Atom Count: 17
• Complexity: 286

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2N(C(=O)O1)C3=CC=CC=C3

Technology Process of 2H-3,1-Benzoxazin-2-one, 1,4-dihydro-1-phenyl-

There total 3 articles about 2H-3,1-Benzoxazin-2-one, 1,4-dihydro-1-phenyl- 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: 42.0%

carbon tetrabromide (558-13-4) + N-Phenyl-o-(hydroxymethyl)aniline (53044-24-9) → 1-phenyl-1H-benzo[d][1,3]oxazin-2(4H)-one (13213-90-6)

Guidance literature:

With tris(2,2'-bipyridyl)ruthenium dichloride; potassium carbonate; In acetonitrile; for 3h; Irradiation;

DOI:10.1021/acs.orglett.6b02811

Reference yield:

2-(phenylamino)benzoic acid (91-40-7) → 1-phenyl-1H-benzo[d][1,3]oxazin-2(4H)-one (13213-90-6)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium tetrahydroborate; iodine / tetrahydrofuran / 0 °C / Reflux

2: tris(2,2'-bipyridyl)ruthenium dichloride; potassium carbonate / acetonitrile / 3 h / Irradiation

With sodium tetrahydroborate; tris(2,2'-bipyridyl)ruthenium dichloride; iodine; potassium carbonate; In tetrahydrofuran; acetonitrile;

DOI:10.1021/acs.orglett.6b02811

Reference yield:

phosgene (75-44-5) + N-Phenyl-o-(hydroxymethyl)aniline (53044-24-9) → 1-phenyl-1H-benzo[d][1,3]oxazin-2(4H)-one (13213-90-6)

Guidance literature:

With triethylamine;

upstream raw materials:

phosgene

N-Phenyl-o-(hydroxymethyl)aniline

carbon tetrabromide

2-(phenylamino)benzoic acid

Downstream raw materials:

acridine

acridine