3-Phenoxybenzoic acid

Base Information

• Chemical Name: 3-Phenoxybenzoic acid
• CAS No.: 3739-38-6
• Molecular Formula: C13H10O3
• Molecular Weight: 214.221
• Hs Code.: 29189090
• European Community (EC) Number: 223-121-2
• UNII: 69DC2655VH
• DSSTox Substance ID: DTXSID1038321
• Nikkaji Number: J60.232I
• Wikidata: Q26840945
• Pharos Ligand ID: B6D656GT1JHL
• Metabolomics Workbench ID: 49550
• ChEMBL ID: CHEMBL663
• Mol file: 3739-38-6.mol

Synonyms:3-PBA;3-phenoxybenzoic acid;m-(phenyloxy)benzoic acid;m-phenoxybenzoic acid

Chemical Property of 3-Phenoxybenzoic acid

Chemical Property:

• Appearance/Colour: Almost white crystalline powder
• Vapor Pressure: 3.2E-06mmHg at 25°C
• Melting Point: 147-149 °C(lit.)
• Refractive Index: 1.5090 (estimate)
• Boiling Point: 372.9 °C at 760 mmHg
• PKA: 3.95(at 25℃)
• Flash Point: 145.7 °C
• PSA: 46.53000
• Density: 1.241 g/cm³
• LogP: 3.17710
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Water Solubility.: It is soluble in water.
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.062994177
• Heavy Atom Count: 16
• Complexity: 233

Purity/Quality:

97% ^*data from raw suppliers

3-Phenoxybenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O
• Uses: 3-Phenoxybenzoic acid was used as standard in the determination of urinary residues of 3-phenoxybenzoic acid by GLC with electron-capture detection method. It was also used in the synthesis of poly(ether-ketones). 3-Phenoxybenzoic Acid, can be used in the preparation of widely used insecticides, such as Permethrin (P288500). which is a synthetic chemical, used as an insecticide, acaricide, and insect repellent.

Technology Process of 3-Phenoxybenzoic acid

There total 41 articles about 3-Phenoxybenzoic 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: 98.0%

C20H18N2O3S → 3-phenoxybenzoic acid (3739-38-6)

Guidance literature:

With silica-supported selenamide; dihydrogen peroxide; In tetrahydrofuran; at 55 ℃; for 70h;

Reference yield: 94.0%

3-phenoxybenzaldehyde oxime (74482-46-5) → 3-phenoxybenzoic acid (3739-38-6)

Guidance literature:

With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide; In tetrahydrofuran; for 28h; Heating;

DOI:10.1081/SCC-100105891

Reference yield: 91.0%

3-phenoxybenzaldehyde azine → 3-phenoxybenzoic acid (3739-38-6)

Guidance literature:

With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide; In tetrahydrofuran; for 66h; Heating;

DOI:10.1081/SCC-100105891

upstream raw materials:

n-butyllithium

diethyl ether

1-iodo-3-phenoxybenzene

3-phenoxytoluene

Downstream raw materials:

3-phenoxy-benzoyl chloride

3-Phenoxybenzyl alcohol

N-(N-(3-phenoxybenzoyl)-L-phenylalanyl)-L-prolinol

3-Phenoxy-benzoic acid furan-3-ylmethyl ester