3,4-Diacetoxyphenylacetic acid

Base Information

• Chemical Name: 3,4-Diacetoxyphenylacetic acid
• CAS No.: 85621-43-8
• Molecular Formula: C12H12O6
• Molecular Weight: 252.224
• Hs Code.: 2918990090
• European Community (EC) Number: 287-942-8
• UNII: BRO5CE1S6K
• DSSTox Substance ID: DTXSID80234861
• Nikkaji Number: J333.917C
• Wikidata: Q83116711
• Mol file: 85621-43-8.mol

Synonyms:3,4-Diacetoxyphenylacetic acid;85621-43-8;2-(3,4-diacetyloxyphenyl)acetic acid;BRO5CE1S6K;EINECS 287-942-8;Benzeneacetic acid, 3,4-bis(acetyloxy)-;UNII-BRO5CE1S6K;SCHEMBL9360555;DTXSID80234861;VYELVKLTNGETIC-UHFFFAOYSA-N;2-(3,4-Diacetoxyphenyl)acetic acid;3,4-Bis(acetyloxy)benzeneacetic acid;2-(3,4-diacetyloxyphenyl)ethanoic acid;FT-0642010;A841385

Chemical Property of 3,4-Diacetoxyphenylacetic acid

Chemical Property:

• Vapor Pressure: 8.37E-07mmHg at 25°C
• Boiling Point: 390.7°C at 760 mmHg
• Flash Point: 148.5°C
• PSA: 89.90000
• Density: 1.312g/cm³
• LogP: 1.16430
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 252.06338810
• Heavy Atom Count: 18
• Complexity: 338

Purity/Quality:

97% ^*data from raw suppliers

3,4-Diacetoxyphenylacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1=C(C=C(C=C1)CC(=O)O)OC(=O)C

Technology Process of 3,4-Diacetoxyphenylacetic acid

There total 2 articles about 3,4-Diacetoxyphenylacetic acid 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: 68.0%

3,4-dihydroxyphenylacetate (102-32-9) + acetic anhydride (108-24-7) → 3,4-dihydroxyphenylacetic acid diacetate (85621-43-8)

Guidance literature:

With sulfuric acid; In diethyl ether; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.3390/molecules171214637

Reference yield:

dichloromethane hydrate + sulfuric acid (7664-93-9) + 3,4-dihydroxyphenylacetate (102-32-9) → 3,4-dihydroxyphenylacetic acid diacetate (85621-43-8)

Guidance literature:

In acetic anhydride;

Reference yield: 98.0%

3,4-dihydroxyphenylacetic acid diacetate (85621-43-8) → 3,4-diacetoxyphenylacetyl chloride

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In dichloromethane; for 3h; Reflux;

DOI:10.1007/s11164-016-2560-5

upstream raw materials:

3,4-dihydroxyphenylacetate

acetic anhydride

sulfuric acid

Downstream raw materials:

3,4-dimethoxyphenylacetyl chloride

N-(3,4-dimethoxyphenethyl)-2-(3,4-dimethoxyphenyl)acetamide

3,4-dihydropapaverine

3-phenylpropyl-2-(3,4-diacetoxyphenyl)acetate