4-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-

Base Information

• Chemical Name: 4-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-
• CAS No.: 4792-27-2
• Molecular Formula: C9H6O4
• Molecular Weight: 178.144
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID70563516
• Nikkaji Number: J329.182K
• Wikidata: Q82447966
• Mol file: 4792-27-2.mol

Synonyms:4792-27-2;4-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-;1,3-Dihydro-1-oxo-4-isobenzofurancarboxylic acid;1-OXO-1,3-DIHYDRO-ISOBENZOFURAN-4-CARBOXYLIC ACID;1-Oxo-1,3-dihydroisobenzofuran-4-carboxylic acid;1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid;1-OXO-3H-2-BENZOFURAN-4-CARBOXYLIC ACID;SCHEMBL5449123;DTXSID70563516;VBNXTCQFKJLUEQ-UHFFFAOYSA-N;SB37310;1-oxo-3H-isobenzofuran-4-carboxylic acid;CS-0452785

Chemical Property of 4-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-

Chemical Property:

• Melting Point: 279-280 °C
• Boiling Point: 470.136 °C at 760 mmHg
• PKA: 3.45±0.20(Predicted)
• Flash Point: 201.645 °C
• PSA: 63.60000
• Density: 1.502 g/cm³
• LogP: 1.05520
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.02660867
• Heavy Atom Count: 13
• Complexity: 248

Purity/Quality:

97% ^*data from raw suppliers

4-Isobenzofurancarboxylicacid,1,3-dihydro-1-oxo- 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=C(C=CC=C2C(=O)O)C(=O)O1

Technology Process of 4-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-

There total 7 articles about 4-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo- 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:

2,6-dichlorotoluene (118-69-4) → 1,3-dihydro-1-oxo-4-isobenzofurancarboxylic acid (4792-27-2)

Guidance literature:

Multi-step reaction with 5 steps

1: 78 percent / N-methylpyrrolidinone / 18 h / Heating

2: 1) 20percent aq. KOH, 2) conc. HCl / 1) 5h, reflux

3: SOCl₂ / 1 h / Heating

4: 1) Br₂ / 1) 180 - 185 deg C, 15 min, 2) 0 deg C, 30 min

5: 1) aq. KOH, 2) conc. HCl / 1) 45 min

With 1-methyl-pyrrolidin-2-one; hydrogenchloride; potassium hydroxide; thionyl chloride; bromine;

DOI:10.1055/s-1990-26963

Reference yield:

2,6-dicyanotoluene (2317-22-8) → 1,3-dihydro-1-oxo-4-isobenzofurancarboxylic acid (4792-27-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 1) 20percent aq. KOH, 2) conc. HCl / 1) 5h, reflux

2: SOCl₂ / 1 h / Heating

3: 1) Br₂ / 1) 180 - 185 deg C, 15 min, 2) 0 deg C, 30 min

4: 1) aq. KOH, 2) conc. HCl / 1) 45 min

With hydrogenchloride; potassium hydroxide; thionyl chloride; bromine;

DOI:10.1055/s-1990-26963

Reference yield:

2-methyl-1,3-benzenedicarbocylic acid (15120-47-5) → 1,3-dihydro-1-oxo-4-isobenzofurancarboxylic acid (4792-27-2)

Guidance literature:

Multi-step reaction with 3 steps

1: SOCl₂ / 1 h / Heating

2: 1) Br₂ / 1) 180 - 185 deg C, 15 min, 2) 0 deg C, 30 min

3: 1) aq. KOH, 2) conc. HCl / 1) 45 min

With hydrogenchloride; potassium hydroxide; thionyl chloride; bromine;

DOI:10.1055/s-1990-26963

upstream raw materials:

dimethyl 2-(bromomethyl)-1,3-benzenedicarboxylate

2,6-dichlorotoluene

2,6-dicyanotoluene

2-methyl-1,3-benzenedicarbonyl dichloride

Downstream raw materials:

methyl 1,3-dihydro-1-oxo-4-isobenzofuranacetate

1,3-dihydro-1-oxo-4-isobenzofuranacetic acid

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