4-Phenoxyphenol

Base Information

• Chemical Name: 4-Phenoxyphenol
• CAS No.: 831-82-3
• Molecular Formula: C12H10O2
• Molecular Weight: 186.21
• Hs Code.: 29095090
• European Community (EC) Number: 212-611-1
• NSC Number: 25027
• UNII: D83R742GJR
• DSSTox Substance ID: DTXSID2022127
• Nikkaji Number: J94.839J
• Wikidata: Q17310077
• Metabolomics Workbench ID: 56213
• ChEMBL ID: CHEMBL224318
• Mol file: 831-82-3.mol

Synonyms:4-phenoxyphenol;BIF-44

Chemical Property of 4-Phenoxyphenol

Chemical Property:

• Appearance/Colour: beige crystalline powder
• Vapor Pressure: 0.000264mmHg at 25°C
• Melting Point: 80-84 °C(lit.)
• Refractive Index: 1.605
• Boiling Point: 313.761 °C at 760 mmHg
• PKA: 10.07±0.13(Predicted)
• Flash Point: 141.446 °C
• PSA: 29.46000
• Density: 1.175 g/cm³
• LogP: 3.18450
• Storage Temp.: Store below +30°C.
• Solubility.: toluene: 0.1 g/mL, clear
• Water Solubility.: insoluble
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 186.068079557
• Heavy Atom Count: 14
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

4-Phenoxyphenol >99.0%(GC) ^*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

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)O
• Uses: 4-Phenoxyphenol is a porous organic material with dumbbell channels that appear throughout its structure. These channels can also host solvent molecules during crystal growth. 4-Phenoxyphenol is also part of a group of phenolic compounds that have potential apoptotic activity, which can be used in the development of new treatments for cancer therapy.

Technology Process of 4-Phenoxyphenol

There total 57 articles about 4-Phenoxyphenol 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: 97.0%

4-phenoxyphenylboronic acid (51067-38-0) → 4-Phenoxyphenol (831-82-3)

Guidance literature:

With [Rh2(bpy)2(μ-OAc)2(OAc)2]; oxygen; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; for 18h; under 760.051 Torr; Irradiation;

DOI:10.1021/acs.joc.9b02777

Reference yield: 92.0%

iodobenzene (591-50-4) + hydroquinone (123-31-9,8027-02-9) → 4-Phenoxyphenol (831-82-3)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 100 ℃; for 24h; Catalytic behavior;

DOI:10.1002/aoc.4842

Reference yield: 86.0%

p-benzoquinone (106-51-4) + phenylboronic acid (98-80-6) → 4-Phenoxyphenol (831-82-3)

Guidance literature:

With methanol; copper(II) ferrite; at 20 ℃; for 24h;

upstream raw materials:

4-Bromodiphenyl ether

4-bromo-phenol

potassium phenolate

1-methoxy-4-phenoxy-benzene

Downstream raw materials:

2-nitro-4-phenoxyphenol

2-(4-phenoxy-phenoxy)-propionic acid

methyl 4-(4-phenoxyphenoxy)benzoate

4-[4-(4-phenoxy-phenoxy)-phenoxy]-benzoic acid methyl ester

Refernces

• 1、 Siano, Gastón,Crespi, Stefano,Bonesi, Sergio M.. "Substituent and Surfactant Effects on the Photochemical Reaction of Some Aryl Benzoates in Micellar Green Environment?". . p. 1298 - 1309. Retrieved 2021/05/07.
• 2、 -. "Preparation method of diphenyl ether structural compound (by machine translation)". Paragraph 0014. . Retrieved 2020/06/05.