2-Ethylphenol

Base Information

• Chemical Name: 2-Ethylphenol
• CAS No.: 90-00-6
• Molecular Formula: C8H10O
• Molecular Weight: 122.167
• Hs Code.: 29071900
• European Community (EC) Number: 201-958-4,607-726-2
• NSC Number: 10112
• UN Number: 3145
• UNII: 355O0P4JU7
• DSSTox Substance ID: DTXSID1022479
• Nikkaji Number: J3.550E
• Wikipedia: 2-Ethylphenol
• Wikidata: Q27115959
• Metabolomics Workbench ID: 130721
• ChEMBL ID: CHEMBL321029
• Mol file: 90-00-6.mol

Synonyms:2-ethylphenol

Chemical Property of 2-Ethylphenol

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.184mmHg at 25°C
• Melting Point: -18 °C(lit.)
• Refractive Index: n20/D 1.536(lit.)
• Boiling Point: 204.519 °C at 760 mmHg
• PKA: pK1:10.2 (25°C)
• Flash Point: 78.333 °C
• PSA: 20.23000
• Density: 1.012 g/cm³
• LogP: 1.95460
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Water Solubility.: insoluble
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 122.073164938
• Heavy Atom Count: 9
• Complexity: 80.6
• Transport DOT Label: Corrosive

Purity/Quality:

98%, ^*data from raw suppliers

2-Ethylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi,C
• Hazard Codes: Xn,Xi,C
• Statements: 22-37/38-41-34-20/21/22
• Safety Statements: 36/37/39-45-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CCC1=CC=CC=C1O
• Uses: 2-Ethylphenol is used as a reagent in the synthesis of phenoxyacetic acid derivatives as novel free fatty acid receptor 1 agonists used in the treatment of diabetes. It is also used in the preparation of aminoquinazolines as Toll-like receptor 4 ligands and potential immunotherapeutics.

Technology Process of 2-Ethylphenol

There total 124 articles about 2-Ethylphenol 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:

1-benzofurane (271-89-6) → o-Hydroxyethylbenzene (90-00-6) + 2.3-dihydrobenzofuran (496-16-2) + ethyl-cyclohexane (1678-91-7) + ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

With hydrogen; VN; In tetralin; at 369.9 ℃; for 60h; under 23251.8 Torr; Product distribution; investigation of hydrodeoxygenation; different catalysts;

DOI:10.1021/j100044a025

Reference yield:

ethylbenzene (100-41-4,27536-89-6) → o-Hydroxyethylbenzene (90-00-6) + 4-Ethylphenol (123-07-9) + 1-Phenylethanol (98-85-1,13323-81-4) + acetophenone (98-86-2)

Guidance literature:

With dihydrogen peroxide; polymeric ferric bipyridine; In acetonitrile; at 20 ℃; Further Variations:; Catalysts; Product distribution;

Reference yield:

ethylbenzene (100-41-4,27536-89-6) → o-Hydroxyethylbenzene (90-00-6) + 4-Ethylphenol (123-07-9) + 3-ethylphenol (620-17-7) + 1-Phenylethanol (98-85-1,13323-81-4)

Guidance literature:

With ammonium iron (II) sulfate; ethylenediaminetetraacetic acid; oxygen; phosphate buffer; 6,7-dimethyltetrahydropterin; In water; at 20 ℃; for 2h; pH=7.4; Further byproducts.;

DOI:10.1016/j.tet.2004.03.006

upstream raw materials:

1-benzofurane

2.3-dihydrobenzofuran

ethyl bromide

triphenylborane

Downstream raw materials:

2-sec-butyl-6-ethylphenol

2-ethyl-4,6-bis-hydroxymethyl-phenol

2-ethyl-6-isopropyl-phenol

2-hydroxy-3-ethylbenzaldehyde

Refernces

• 1、 Frateloreto, Federico,Capocasa, Giorgio,Olivo, Giorgio,Abdel Hady, Karim,Sappino, Carla,Di Berto Mancini, Marika,Levi Mortera, Stefano,Lanzalunga, Osvaldo,Di Stefano, Stefano. "Increasing the steric hindrance around the catalytic core of a self-assembled imine-based non-heme iron catalyst for C-H oxidation". . p. 537 - 542. Retrieved 2021/02/09.
• 2、 Masferrer-Rius, Eduard,Borrell, Margarida,Lutz, Martin,Costas, Miquel,Klein Gebbink, Robertus J. M.. "Aromatic C?H Hydroxylation Reactions with Hydrogen Peroxide Catalyzed by Bulky Manganese Complexes". . p. 3783 - 3795. Retrieved 2021/03/09.