3-Allyl-4,5-dimethoxybenzoic acid

Base Information

• Chemical Name: 3-Allyl-4,5-dimethoxybenzoic acid
• CAS No.: 647855-45-6
• Molecular Formula: C12H14O4
• Molecular Weight: 222.241
• DSSTox Substance ID: DTXSID30429306
• Wikidata: Q82242309
• Mol file: 647855-45-6.mol

Synonyms:3-allyl-4,5-dimethoxybenzoic acid;647855-45-6;3,4-dimethoxy-5-(prop-2-en-1-yl)benzoic acid;3,4-dimethoxy-5-prop-2-enylbenzoic acid;SCHEMBL3549570;DTXSID30429306;3-allyl-4,5-dimethoxybenzoicacid;HMS1773K17;MFCD07847624;AKOS009085661;CS-0241819;EN300-23872;3-allyl-4,5-dimethoxybenzoic acid, AldrichCPR;Z166630182

Chemical Property of 3-Allyl-4,5-dimethoxybenzoic acid

Chemical Property:

• PSA: 55.76000
• LogP: 2.13050
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

99% ^*data from raw suppliers

3,4-dimethoxy-5-(prop-2-en-1-yl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)CC=C)C(=O)O

Technology Process of 3-Allyl-4,5-dimethoxybenzoic acid

There total 4 articles about 3-Allyl-4,5-dimethoxybenzoic 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: 100.0%

→ 3-allyl-4,5-dimethoxybenzoic acid (647855-45-6)

Guidance literature:

Reference yield: 42.0%

3-allyl-4,5-dimethoxybenzoic acid methyl ester (199484-24-7) → 3-allyl-4,5-dimethoxybenzoic acid (647855-45-6)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; at 25 ℃; for 12h;

Reference yield:

3-hydroxy-4,5-dimethoxybenzoate (83011-43-2) → 3-allyl-4,5-dimethoxybenzoic acid (647855-45-6)

Guidance literature:

Multi-step reaction with 3 steps

1: pyridine / dichloromethane / 12 h / 0 - 25 °C / Inert atmosphere

2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium phosphate / water; 1,4-dioxane / 2 h / 80 °C / Inert atmosphere

3: sodium hydroxide; water / tetrahydrofuran / 12 h / 25 °C

With pyridine; potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; water; sodium hydroxide; In tetrahydrofuran; 1,4-dioxane; dichloromethane; water;

upstream raw materials:

3-hydroxy-4,5-dimethoxybenzoate

3-allyl-4,5-dimethoxybenzoic acid methyl ester