7-Nitroisobenzofuran-1(3H)-one

Base Information

• Chemical Name: 7-Nitroisobenzofuran-1(3H)-one
• CAS No.: 42760-46-3
• Molecular Formula: C8H5NO4
• Molecular Weight: 179.132
• Hs Code.: 2932209090
• DSSTox Substance ID: DTXSID60357244
• Wikidata: Q82137076
• ChEMBL ID: CHEMBL1371316
• Mol file: 42760-46-3.mol

Synonyms:42760-46-3;7-NITROISOBENZOFURAN-1(3H)-ONE;7-nitro-3H-2-benzofuran-1-one;7-Nitro-1(3H)-isobenzofuranone;7-nitrophthalide;7-nitro-2-benzofuran-1(3H)-one;7-nitro-3H-isobenzofuran-1-one;7-Nitrophthalid;7-nitro-1,3-dihydro-2-benzofuran-1-one;MLS000700525;SCHEMBL7439288;CHEMBL1371316;DTXSID60357244;HMS2530A21;7-Nitroisobenzo[b]furan-1(3h)-one;MFCD02091631;AKOS006278522;AS-59950;SMR000229455;CS-0060621;FT-0658108;W17593;A826001;AO-185/13958004

Chemical Property of 7-Nitroisobenzofuran-1(3H)-one

Chemical Property:

• Boiling Point: 417.8±45.0 °C(Predicted)
• PSA: 72.12000
• Density: 1.519±0.06 g/cm3(Predicted)
• LogP: 1.78840
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 179.02185764
• Heavy Atom Count: 13
• Complexity: 247

Purity/Quality:

97% ^*data from raw suppliers

7-Nitro-1(3H)-isobenzofuranone 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O1

Technology Process of 7-Nitroisobenzofuran-1(3H)-one

There total 5 articles about 7-Nitroisobenzofuran-1(3H)-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: 70.0%

2-methyl-6-nitrobenzoic acid (13506-76-8) → 7-nitro-3H-isobenzofuran-1-one (42760-46-3)

Guidance literature:

With pentanonitrile; Selectfluor; copper(ll) bromide; In nitromethane; at 60 ℃; for 4h; Inert atmosphere;

DOI:10.1039/c4ra14586k

Reference yield: 65.0%

2-Ethoxycarbonyloxycarbonyl-6-nitro-benzoic acid methyl ester → 7-nitro-3H-isobenzofuran-1-one (42760-46-3)

Guidance literature:

With sodium tetrahydroborate; In tetrahydrofuran; at 0 ℃; for 1h;

DOI:10.1002/prac.19933350104

Reference yield:

3-nitrophthalic acid anhydride (641-70-3) → 7-nitro-3H-isobenzofuran-1-one (42760-46-3) + 4-nitrophthalide (65399-18-0)

Guidance literature:

reduction;

upstream raw materials:

3-nitrophthalic acid anhydride

2-(methoxycarbonyl)-3-nitrobenzoic acid

2-methyl-6-nitrobenzoic acid