3,4,5-Trimethoxyphenylacetic acid

Base Information

• Chemical Name: 3,4,5-Trimethoxyphenylacetic acid
• CAS No.: 951-82-6
• Molecular Formula: C11H14O5
• Molecular Weight: 226.229
• Hs Code.: 29189090
• European Community (EC) Number: 213-456-2
• NSC Number: 130961
• UNII: K1HZ43C68Y
• DSSTox Substance ID: DTXSID60241755
• Nikkaji Number: J115E
• Wikidata: Q27216287
• ChEMBL ID: CHEMBL4438899
• Mol file: 951-82-6.mol

Synonyms:3,4,5-trimethoxyphenylacetic acid

Chemical Property of 3,4,5-Trimethoxyphenylacetic acid

Chemical Property:

• Appearance/Colour: off-white to white crystal powder
• Vapor Pressure: 7.75E-06mmHg at 25°C
• Melting Point: 117-120 ºC
• Refractive Index: 1.5140 (estimate)
• Boiling Point: 360.8 °C at 760 mmHg
• PKA: 4.23±0.10(Predicted)
• Flash Point: 138.1 °C
• PSA: 64.99000
• Density: 1.197 g/cm³
• LogP: 1.33950
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: SOLUBLE
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 226.08412354
• Heavy Atom Count: 16
• Complexity: 216

Purity/Quality:

99% ^*data from raw suppliers

3,4,5-Trimethoxyphenylacetic Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 38-36/37/38-22
• Safety Statements: 22-24/25-37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC(=O)O
• Uses: 3,4,5-Trimethoxyphenylacetic Acid is a reagent in the preparation of 3-phenylcoumarins as antidepressant agents.

Technology Process of 3,4,5-Trimethoxyphenylacetic acid

There total 23 articles about 3,4,5-Trimethoxyphenylacetic 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: 95.0%

2-(trimethylsiloxy)-2-(3,4,5-trimethoxyphenyl)acetic acid → 3,4,5-trimethoxyphenyl acetic acid (951-82-6)

Guidance literature:

With acetic acid; zinc; In acetonitrile; at 80 ℃; for 0.133333h; Solvent;

Reference yield: 92.0%

2-(3,4,5-trimethoxyphenyl)acetonitrile (13338-63-1) → 3,4,5-trimethoxyphenyl acetic acid (951-82-6)

Guidance literature:

With potassium hydroxide; Heating;

Reference yield:

5,6,7-trimethoxy-2-methyl-3-(3,4,5-trimethoxy-phenyl)-chromen-4-one (64554-43-4) → 3,4,5-trimethoxyphenol (642-71-7) + 3,4,5-trimethoxyphenyl acetic acid (951-82-6)

Guidance literature:

at 180 ℃;

upstream raw materials:

elemicin

2-(3,4,5-trimethoxyphenyl)acetamide

methyl 2-(3,4,5-trimethoxyphenyl)acetate

3-(3,4,5-trimethoxyphenyl)pyruvic acid

Downstream raw materials:

methyl 2-(3,4,5-trimethoxyphenyl)acetate

5,7-diacetoxy-3-(3',4',5'-trimethoxyphenyl)-2H-1-chromen-2-one

7-acetoxy-3-(3,4,5-trimethoxy-phenyl)-coumarin

(E)-1-(4-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethene

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