1H-2-Benzopyran-1,4(3H)-dione

Base Information

• Chemical Name: 1H-2-Benzopyran-1,4(3H)-dione
• CAS No.: 5693-27-6
• Molecular Formula: C9H6O3
• Molecular Weight: 162.145
• European Community (EC) Number: 690-510-5
• DSSTox Substance ID: DTXSID80507163
• Nikkaji Number: J1.755.525A
• Wikidata: Q82363229
• Mol file: 5693-27-6.mol

Synonyms:Isochroman-1,4-dione;5693-27-6;1H-2-BENZOPYRAN-1,4(3H)-DIONE;isochromene-1,4-dione;1H-2-Benzopyran-1,4(3H)-dione(9CI);1H-isochromene-1,4(3H)-dione;3,4-dihydro-1H-2-benzopyran-1,4-dione;isochromane-1,4-dione;EC 690-510-5;SCHEMBL7380169;DTXSID80507163;AKOS027276459;DS-10461;CS-0160227;NS00006963;C75667

Chemical Property of 1H-2-Benzopyran-1,4(3H)-dione

Chemical Property:

• PSA: 43.37000
• LogP: 1.03970
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.031694049
• Heavy Atom Count: 12
• Complexity: 222

Purity/Quality:

99.9% ^*data from raw suppliers

Isochroman-1,4-dione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)C2=CC=CC=C2C(=O)O1

Technology Process of 1H-2-Benzopyran-1,4(3H)-dione

There total 19 articles about 1H-2-Benzopyran-1,4(3H)-dione 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: 100.0%

o-methoxycarbonyl-α-diazoacetophenone (18435-67-1) → isochroman-1,4-dione (5693-27-6)

Guidance literature:

With perchloric acid; water; at 20 ℃; Rate constant; Product distribution; other reagent, kinetic solvent isotope effect;

Reference yield: 98.0%

(2-(2-bromoacetyl)benzoic acid) (7399-67-9) → isochroman-1,4-dione (5693-27-6)

Guidance literature:

With sodium acetate; In ethanol; at 20 ℃; for 0.5h;

DOI:10.1016/S0040-4039(02)00990-5

Reference yield: 75.0%

2-acetyl-benzoic acid (577-56-0) → isochroman-1,4-dione (5693-27-6)

Guidance literature:

2-acetyl-benzoic acid; With hydrogen bromide; bromine; acetic acid; In chlorobenzene; at 30 ℃; for 3h;

With water; In chlorobenzene; for 3h; Reflux;

upstream raw materials:

(2-(2-bromoacetyl)benzoic acid)

maleic anhydride

o-methoxycarbonyl-α-diazoacetophenone

o-Diazoacetyl-benzoesaeure-ethylester

Downstream raw materials:

3-[2-(3-ethyl-4,5-diphenyl-3H-oxazol-2-ylidene)-ethylidene]-isochroman-1,4-dione

3-[1-(4,5-Dimethoxy-2-nitro-phenyl)-meth-(Z)-ylidene]-isochroman-1,4-dione

3-(phenylmethylene)-1H-2-benzopyran-1,4(3H)-dione

-4-keto-3,4-dihydro-isocumarin