4-(Phenoxymethyl)benzoate

Base Information

• Chemical Name: 4-(Phenoxymethyl)benzoate
• CAS No.: 31719-76-3
• Molecular Formula: C14H11O3-
• Molecular Weight: 228.247
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID00953668
• Wikidata: Q82932562
• Mol file: 31719-76-3.mol

Synonyms:4-(phenoxymethyl)benzoate;DTXSID00953668

Chemical Property of 4-(Phenoxymethyl)benzoate

Chemical Property:

• Vapor Pressure: 3.53E-07mmHg at 25°C
• Melting Point: 223-226°C
• Refractive Index: 1.605
• Boiling Point: 401.8 °C at 760 mmHg
• PKA: 4.19±0.10(Predicted)
• Flash Point: 154.8 °C
• PSA: 46.53000
• Density: 1.222g/cm³
• LogP: 2.96380
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 227.070819209
• Heavy Atom Count: 17
• Complexity: 232

Purity/Quality:

98%min ^*data from raw suppliers

4-(Phenoxymethyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)[O-]

Technology Process of 4-(Phenoxymethyl)benzoate

There total 17 articles about 4-(Phenoxymethyl)benzoate 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-(phenoxymethyl)benzoate (124397-37-1) → 4-phenoxymethyl-benzoic acid (31719-76-3)

Guidance literature:

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

DOI:10.1039/c4md00406j

Reference yield: 93.0%

ethyl 4-(phenoxymethyl)benzoate (56442-41-2) → 4-phenoxymethyl-benzoic acid (31719-76-3)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran;

DOI:10.1021/acsmedchemlett.8b00551

Reference yield: 83.0%

Methyl 4-(bromomethyl)benzoate (2417-72-3) + phenol (108-95-2,27073-41-2) → 4-phenoxymethyl-benzoic acid (31719-76-3)

Guidance literature:

Methyl 4-(bromomethyl)benzoate; phenol; With potassium carbonate; potassium iodide; In butanone; for 8h; Inert atmosphere; Reflux;

With water; sodium hydroxide; In methanol; Reflux;

upstream raw materials:

4-(phenoxymethyl)benzonitrile

p-(chloromethyl)benzoic acid

phenolate

phenol

Downstream raw materials:

(4-phenoxymethylphenyl)carbamic acid allyl ester

4-phenoxymethylphenyl isocyanate

Refernces

• 1、 Heitel, Pascal,Gellrich, Leonie,Kalinowsky, Lena,Heering, Jan,Kaiser, Astrid,Ohrndorf, Julia,Proschak, Ewgenij,Merk, Daniel. "Computer-Assisted Discovery and Structural Optimization of a Novel Retinoid X Receptor Agonist Chemotype". . p. 203 - 208. Retrieved 2019/01/25.
• 2、 Xie, Rui,Yao, Yue,Tang, Pingwah,Chen, Guangyao,Liu, Xia,Yun, Fan,Cheng, Chunhui,Wu, Xinying,Yuan, Qipeng. "Design, synthesis and biological evaluation of novel hydroxamates and 2-aminobenzamides as potent histone deacetylase inhibitors and antitumor agents". . p. 1 - 12. Retrieved 2017/04/11.