5-nitro-1H-isochromen-1-one

Base Information

• Chemical Name: 5-nitro-1H-isochromen-1-one
• CAS No.: 77747-69-4
• Molecular Formula: C9H5NO4
• Molecular Weight: 191.143
• DSSTox Substance ID: DTXSID90434118
• Nikkaji Number: J1.152.285H
• Wikidata: Q72494894
• Mol file: 77747-69-4.mol

Synonyms:5-nitro-1H-isochromen-1-one;77747-69-4;5-nitroisochromen-1-one;5-NITROISOCOUMARIN;5-nitro-1H-2-Benzopyran-1-one;5-nitro-isochromen-1-one;SCHEMBL305604;DTXSID90434118;KCYWNAAVPRMMLP-UHFFFAOYSA-N;AMY15733;MFCD20484581;SY273271;FT-0716376

Chemical Property of 5-nitro-1H-isochromen-1-one

Chemical Property:

• Melting Point: 173-174℃
• Boiling Point: 363.4±42.0 °C(Predicted)
• PSA: 76.03000
• Density: 1.482
• LogP: 2.22440
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 191.02185764
• Heavy Atom Count: 14
• Complexity: 294

Purity/Quality:

97% ^*data from raw suppliers

5-Nitro-1H-isochromen-1-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=COC2=O)C(=C1)[N+](=O)[O-]

Technology Process of 5-nitro-1H-isochromen-1-one

There total 14 articles about 5-nitro-1H-isochromen-1-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: 67.0%

2-methyl-3-nitro-benzoic acid methyl ester (59382-59-1) → 5-nitro-1H-isochromen-1-one (77747-69-4)

Guidance literature:

With 1,1-dimethoxyethane; N,N-dimethyl-formamide; In N,N-dimethyl-formamide; at 110 - 120 ℃; for 7h;

DOI:10.1021/jm00096a001

Reference yield: 54.5%

2-methyl-3-nitro-benzoic acid methyl ester (59382-59-1) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) → 5-nitro-1H-isochromen-1-one (77747-69-4)

Guidance literature:

In DMF (N,N-dimethyl-formamide); at 130 ℃; for 12h;

Reference yield: 54.4%

N,N-dimethyl-formamide dimethyl acetal (4637-24-5) + 2-bromomethyl-3-nitro-benzoic acid methyl ester (98475-07-1) → 5-nitro-1H-isochromen-1-one (77747-69-4)

Guidance literature:

In DMF (N,N-dimethyl-formamide); at 130 ℃; for 12h;

upstream raw materials:

2-methyl-3-nitro-benzoic acid methyl ester

N,N-dimethyl-formamide dimethyl acetal

2-methyl-3-nitrobenzic acid

3,4-dihydro-3-methoxy-5-nitroisocoumarin

Downstream raw materials:

5-bromo-1,2-dihydroisoquinolin-1-one

5-bromoisocoumarin

2-benzyl-5-nitro-1(2H)-isoquinolinone

methyl 2-(4-chlorophenyl)-2-(5-nitro-1-oxoisoquinolin-2(1H)-yl)acetate