3-Methoxy-1H-isochromen-1-one

Base Information

• Chemical Name: 3-Methoxy-1H-isochromen-1-one
• CAS No.: 4090-69-1
• Molecular Formula: C10H8O3
• Molecular Weight: 176.16900
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID10495286
• Wikidata: Q82343282
• Mol file: 4090-69-1.mol

Synonyms:3-METHOXY-1H-ISOCHROMEN-1-ONE;4090-69-1;methoxyisocoumarin;SCHEMBL14690422;DTXSID10495286;3-Methoxy-1H-2-benzopyran-1-one;AKOS006305597

Chemical Property of 3-Methoxy-1H-isochromen-1-one

Chemical Property:

• PSA: 39.44000
• LogP: 1.80160
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.047344113
• Heavy Atom Count: 13
• Complexity: 245

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=CC=CC=C2C(=O)O1

Technology Process of 3-Methoxy-1H-isochromen-1-one

There total 3 articles about 3-Methoxy-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: 96.0%

o-(methoxycarbonylmethyl)benzoic acid (14736-50-6) → 3-methoxy-1H-isochromen-1-one (4090-69-1)

Guidance literature:

With trifluoroacetic anhydride; In dichloromethane; at 0 ℃; for 1h;

DOI:10.1055/s-2007-990893

Reference yield: 31.0%

o-(methoxycarbonylmethyl)benzoic acid (14736-50-6) → 3-methoxy-1H-isochromen-1-one (4090-69-1) + methyl 2-[2-(chloroamino)phenyl]acetate (1037296-85-7) + methyl 2-[2-({[2-(2-methoxy-2-oxoethyl)anilino]carbonyl}amino)phenyl]acetate (1037296-82-4)

Guidance literature:

With pyridine; sodium azide; <(chlorosulfinyloxy)methylene>dimethylammonium chloride; tetrabutylammomium bromide; In dichloromethane; Heating;

DOI:10.1016/j.tet.2008.03.097

Reference yield:

→ 3-methoxy-1H-isochromen-1-one (4090-69-1)

Guidance literature:

aus 2-Carbomethoxy-benzocyclobutenon (I);

DOI:10.1021/ja00993a070

upstream raw materials:

o-(methoxycarbonylmethyl)benzoic acid

Downstream raw materials:

methyl 2-(2-ethoxy-2-oxo-ethyl)benzoate

methyl 2-ethoxycarbonylphenylacetate

2-<ω-(2-N,N-diethylcarbamoylphenyl)acetyl>phenylacetate

2-(2-(methoxycarbonyl)phenyl)acetic acid