Methyl 3-phenoxybenzoate

Base Information

• Chemical Name: Methyl 3-phenoxybenzoate
• CAS No.: 50789-43-0
• Molecular Formula: C14H12 O3
• Molecular Weight: 228.247
• Hs Code.: 2918990090
• European Community (EC) Number: 256-764-2
• UNII: DAU2SS7PED
• DSSTox Substance ID: DTXSID50198825
• Nikkaji Number: J32.023D
• Wikidata: Q83071668
• Mol file: 50789-43-0.mol

Synonyms:Methyl 3-phenoxybenzoate;50789-43-0;Benzoic acid, 3-phenoxy-, methyl ester;EINECS 256-764-2;3-Methoxycarbonyldiphenyl ether;Methyl-3-phenoxybenzoate;BRN 2111581;4-10-00-00320 (Beilstein Handbook Reference);3-Phenoxybenzoic acid methyl ester;DAU2SS7PED;SCHEMBL521860;DTXSID50198825;MFCD00017192;AKOS022396915;PS-7746;LS-38133;CS-0150828;FT-0703044;I12021;P-(DIMETHYLAMINO)BENZENEDIAZONIUMCHLORIDEZINCCHLORIDE

Chemical Property of Methyl 3-phenoxybenzoate

Chemical Property:

• Vapor Pressure: 0.000128mmHg at 25°C
• Boiling Point: 334.4°C at 760 mmHg
• Flash Point: 138.2°C
• PSA: 35.53000
• Density: 1.153g/cm³
• LogP: 3.26550
• Storage Temp.: 2-8°C
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.078644241
• Heavy Atom Count: 17
• Complexity: 246

Purity/Quality:

98%Min ^*data from raw suppliers

Methyl3-Phenoxybenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC=C1)OC2=CC=CC=C2

Technology Process of Methyl 3-phenoxybenzoate

There total 23 articles about Methyl 3-phenoxybenzoate 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%

methyl 3-bromobenzoate (618-89-3) + phenol (108-95-2,27073-41-2) → methyl 3-phenoxybenzoate (50789-43-0)

Guidance literature:

With potassium phosphate; tert-butyl XPhos; palladium diacetate; In toluene; at 100 ℃; for 18h;

DOI:10.1002/anie.200601253

Reference yield: 94.0%

tert.-butylhydroperoxide (75-91-2) + 3-Phenoxybenzyl alcohol (13826-35-2) → methyl 3-phenoxybenzoate (50789-43-0)

Guidance literature:

tert.-butylhydroperoxide; 3-Phenoxybenzyl alcohol; In water; dimethyl sulfoxide;

In water; dimethyl sulfoxide; at 100 ℃; for 20h; Sealed tube;

DOI:10.1016/j.jcat.2020.05.032

Reference yield: 92.0%

methyl 3-hydroxybenzoate (19438-10-9) + triphenylbismuth(V) diacetate (28899-97-0,7239-60-3) → methyl 3-phenoxybenzoate (50789-43-0)

Guidance literature:

With pyridine; oxygen; copper diacetate; In dichloromethane; at 50 ℃; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.joc.6b00767

upstream raw materials:

3-phenoxytoluene

4-tert-butyl-1-methylcyclohexyl bromide

3-chlorobenzoate

phenol

Downstream raw materials:

3-phenoxy-benzoyl chloride

3-Phenoxybenzyl alcohol

3-phenoxybenzyl chloride

(3-phenoxybenzyl)(p-tolyl)sulfane