4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-

Base Information

• Chemical Name: 4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-
• CAS No.: 137988-20-6
• Molecular Formula: C₁₇H₁₁NO₇
• Molecular Weight: 341.277
• DSSTox Substance ID: DTXSID90160445
• Wikidata: Q83028813
• ChEMBL ID: CHEMBL1363207
• Mol file: 137988-20-6.mol

Synonyms:BRN 5453348;4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-;137988-20-6;3-(2-nitrophenoxy)-4-oxo-4H-chromen-7-yl acetate;MLS000665438;7-(Acetyloxy)-3-(2-nitrophenoxy)-4H-1-benzopyran-4-one;SMR000270678;Opera_ID_1761;Oprea1_721520;CHEMBL1363207;DTXSID90160445;STL564522;AKOS001612374;NCGC00245644-01;ACETIC ACID 3-(2-NITRO-PHENOXY)-4-OXO-4H-CHROMEN-7-YL ESTER

Chemical Property of 4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-

Chemical Property:

• Vapor Pressure: 3.18E-10mmHg at 25°C
• Boiling Point: 502.4°Cat760mmHg
• Flash Point: 216.8°C
• Density: 1.458g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 341.05355169
• Heavy Atom Count: 25
• Complexity: 582

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=CC=C3[N+](=O)[O-]

Technology Process of 4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-

There total 4 articles about 4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)- 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: 97.3%

acetic anhydride (108-24-7) + 7-Hydroxy-3-(2-nitro-phenoxy)-chromen-4-one (137988-04-6) → Acetic acid 3-(2-nitro-phenoxy)-4-oxo-4H-chromen-7-yl ester (137988-20-6)

Guidance literature:

With pyridine; for 0.05h; Heating;

DOI:10.1007/BF00767267

Reference yield:

2-(2-nitrophenoxy)acetonitrile (31507-30-9) → Acetic acid 3-(2-nitro-phenoxy)-4-oxo-4H-chromen-7-yl ester (137988-20-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) HCl, 2.) zinc chloride, HCl, 3.) water

2: 94.6 percent / boron trifluoride etherate, phosphorus trichloride / 50 - 60 °C

3: 97.3 percent / pyridine / 0.05 h / Heating

With pyridine; hydrogenchloride; boron trifluoride diethyl etherate; water; zinc(II) chloride; phosphorus trichloride;

DOI:10.1007/BF00767267

Reference yield:

1-(2,4-Dihydroxy-phenyl)-2-(2-nitro-phenoxy)-ethanone (137987-91-8) → Acetic acid 3-(2-nitro-phenoxy)-4-oxo-4H-chromen-7-yl ester (137988-20-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 94.6 percent / boron trifluoride etherate, phosphorus trichloride / 50 - 60 °C

2: 97.3 percent / pyridine / 0.05 h / Heating

With pyridine; boron trifluoride diethyl etherate; phosphorus trichloride;

DOI:10.1007/BF00767267

upstream raw materials:

acetic anhydride

7-Hydroxy-3-(2-nitro-phenoxy)-chromen-4-one

2-(2-nitrophenoxy)acetonitrile

1-(2,4-Dihydroxy-phenyl)-2-(2-nitro-phenoxy)-ethanone