4-Benzylamino-3-nitrocoumarin

Base Information

• Chemical Name: 4-Benzylamino-3-nitrocoumarin
• CAS No.: 50527-29-2
• Molecular Formula: C16H12N2O4
• Molecular Weight: 296.282
• DSSTox Substance ID: DTXSID60198533
• Nikkaji Number: J67.666G
• Wikidata: Q83071297
• ChEMBL ID: CHEMBL3191916
• Mol file: 50527-29-2.mol

Synonyms:4-Benzylamino-3-nitrocoumarin;50527-29-2;4-(benzylamino)-3-nitro-2H-chromen-2-one;BRN 1656090;COUMARIN, 4-BENZYLAMINO-3-NITRO-;4-Benzylamino-3-nitro-chromen-2-one;Oprea1_573197;MLS000561280;CHEMBL3191916;DTXSID60198533;HMS2525K17;AKOS000637392;NCGC00245220-01;LS-55121;SMR000176402;4-Benzylamino-3-nitro-2H-1-benzopyran-2-one;SR-01000390134;SR-01000390134-1

Chemical Property of 4-Benzylamino-3-nitrocoumarin

Chemical Property:

• Vapor Pressure: 3.53E-09mmHg at 25°C
• Boiling Point: 474.7°Cat760mmHg
• Flash Point: 240.9°C
• Density: 1.39g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 296.07970687
• Heavy Atom Count: 22
• Complexity: 477

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CNC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]

Technology Process of 4-Benzylamino-3-nitrocoumarin

There total 4 articles about 4-Benzylamino-3-nitrocoumarin 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: 84.0%

benzylamine (100-46-9) + 4-chloro-3-nitro-chromen-2-one (38464-20-9) → 4-(benzylamino)-3-nitro-2H-chromen-2-one (50527-29-2)

Guidance literature:

With triethylamine; In ethyl acetate; Reflux;

DOI:10.2298/JSC140619085R

Reference yield:

4-hydroxy[1]benzopyran-2-one (1076-38-6,92395-12-5) → 4-(benzylamino)-3-nitro-2H-chromen-2-one (50527-29-2)

Guidance literature:

Multi-step reaction with 3 steps

1: nitric acid; acetic acid

2: trichlorophosphate / N,N-dimethyl-formamide / 0.25 h / 10 °C

3: triethylamine / ethyl acetate / Reflux

With nitric acid; acetic acid; triethylamine; trichlorophosphate; In ethyl acetate; N,N-dimethyl-formamide;

DOI:10.2298/JSC140619085R

Reference yield:

4-hydroxy-3-nitrocoumarin (20261-31-8) → 4-(benzylamino)-3-nitro-2H-chromen-2-one (50527-29-2)

Guidance literature:

Multi-step reaction with 2 steps

1: trichlorophosphate / N,N-dimethyl-formamide / 0.25 h / 10 °C

2: triethylamine / ethyl acetate / Reflux

With triethylamine; trichlorophosphate; In ethyl acetate; N,N-dimethyl-formamide;

DOI:10.2298/JSC140619085R

upstream raw materials:

4-hydroxy[1]benzopyran-2-one

benzylamine

4-chloro-3-nitro-chromen-2-one

4-hydroxy-3-nitrocoumarin

Downstream raw materials:

3-amino-4-benzylamino-chromen-2-one

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