4-[(4-Methylphenoxy)methyl]benzoic acid

Base Information

• Chemical Name: 4-[(4-Methylphenoxy)methyl]benzoic acid
• CAS No.: 88382-46-1
• Molecular Formula: C15H14O3
• Molecular Weight: 242.274
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID50358381
• Wikidata: Q82138902
• Mol file: 88382-46-1.mol

Synonyms:4-[(4-methylphenoxy)methyl]benzoic acid;88382-46-1;4-((p-Tolyloxy)methyl)benzoic acid;Oprea1_645100;SCHEMBL16550312;DTXSID50358381;4-((p-Tolyloxy)methyl)benzoicacid;MFCD00820096;STK397544;4-(4-methylphenoxymethyl)benzoic acid;AKOS000101814;BS-36914;A843320;SR-01000263379;SR-01000263379-1

Chemical Property of 4-[(4-Methylphenoxy)methyl]benzoic acid

Chemical Property:

• Vapor Pressure: 1.06E-07mmHg at 25°C
• Melting Point: 198 °C(Solv: ethanol (64-17-5))
• Boiling Point: 417.1oC at 760 mmHg
• PKA: 4.19±0.10(Predicted)
• Flash Point: 157.7oC
• PSA: 46.53000
• Density: 1.193g/cm3
• LogP: 3.27220
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 242.094294304
• Heavy Atom Count: 18
• Complexity: 261

Purity/Quality:

4-[(4-methylphenoxy)methyl]benzoicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)O

Technology Process of 4-[(4-Methylphenoxy)methyl]benzoic acid

There total 6 articles about 4-[(4-Methylphenoxy)methyl]benzoic 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%

methyl 4-((4-methylphenoxy)methyl)benzoate → 4-((4-methylphenoxy)methyl)benzoic acid (88382-46-1)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; water; Inert atmosphere;

DOI:10.1039/c4md00406j

Reference yield:

Methyl 4-(bromomethyl)benzoate (2417-72-3) → 4-((4-methylphenoxy)methyl)benzoic acid (88382-46-1)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / acetone / 48 h / Reflux; Inert atmosphere

2: potassium hydroxide / tetrahydrofuran; water / Inert atmosphere

With potassium carbonate; potassium hydroxide; In tetrahydrofuran; water; acetone;

DOI:10.1039/c4md00406j

Reference yield:

4-methyl-benzoic acid methyl ester (99-75-2) → 4-((4-methylphenoxy)methyl)benzoic acid (88382-46-1)

Guidance literature:

Multi-step reaction with 3 steps

1: N-Bromosuccinimide / acetonitrile / 6 h / UV-irradiation; Sealed tube; Inert atmosphere

2: potassium carbonate / acetone / 48 h / Reflux; Inert atmosphere

3: potassium hydroxide / tetrahydrofuran; water / Inert atmosphere

With N-Bromosuccinimide; potassium carbonate; potassium hydroxide; In tetrahydrofuran; water; acetone; acetonitrile;

DOI:10.1039/c4md00406j

upstream raw materials:

4-p-tolyloxymethyl-benzonitrile

sodium 4-methylphenoxide

4-cyanobenzyl bromide

4-methyl-benzoic acid methyl ester

Downstream raw materials:

4-p-tolyloxymethyl-benzoyl chloride