2-Allylphenol

Base Information

• Chemical Name: 2-Allylphenol
• CAS No.: 1745-81-9
• Molecular Formula: C9H10O
• Molecular Weight: 134.178
• Hs Code.: 29071900
• European Community (EC) Number: 217-119-0
• NSC Number: 1538
• UNII: O04F145ZJZ
• DSSTox Substance ID: DTXSID3022164
• Nikkaji Number: J34.550D
• Wikidata: Q27093513
• Metabolomics Workbench ID: 122959
• ChEMBL ID: CHEMBL1229950
• Mol file: 1745-81-9.mol

Synonyms:2-allylphenol;2-allylphenol potassium;2-allylphenol sodium

Chemical Property of 2-Allylphenol

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid.
• Vapor Pressure: 0.0783mmHg at 25°C
• Melting Point: -6 °C
• Refractive Index: n20/D 1.546(lit.)
• Boiling Point: 219.999 °C at 760 mmHg
• PKA: pK1: 10.28 (25°C)
• Flash Point: 88.889 °C
• PSA: 20.23000
• Density: 1.014 g/cm³
• LogP: 2.12070
• Storage Temp.: Store below +30°C.
• Solubility.: 7 g/L (20°C)
• Water Solubility.: 7 g/L (20 ºC)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 134.073164938
• Heavy Atom Count: 10
• Complexity: 109

Purity/Quality:

99.5% ^*data from raw suppliers

2-Allylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: C,Xi
• Statements: 21/22-34-36/38
• Safety Statements: 26-36/37/39-45-24/25-23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Other Aromatic Compounds
• Canonical SMILES: C=CCC1=CC=CC=C1O
• Uses: 2-Allylphenol is an protected intermediate in the synthesis of metabolites of Diclofenac (D436450), a nonsteroidal anti-inflammatory compound an decycloxygenase (COX) inhibitor.

Technology Process of 2-Allylphenol

There total 77 articles about 2-Allylphenol 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%

allyl phenyl ether (1746-13-0) → o-Allylphenol (1745-81-9)

Guidance literature:

In toluene; at 250 ℃; for 1.75h; microwave irradiation;

DOI:10.1021/jo060692v

Reference yield: 98.0%

2-allyl-1-(trimethylsiloxy)benzene (18042-43-8) → o-Allylphenol (1745-81-9)

Guidance literature:

With methanol; 1,3-disulfonic acid imidazolium hydrogen sulfate; at 20 ℃; for 0.0666667h; Green chemistry;

DOI:10.1016/j.molcata.2012.08.002

Reference yield: 92.0%

2-(iodomethyl)-2,3-dihydro-1-benzofuran (59152-49-7) → o-Allylphenol (1745-81-9)

Guidance literature:

With dimethylboron bromide; tetra-(n-butyl)ammonium iodide; triethylamine; In dichloromethane; at 0 ℃; for 12h;

DOI:10.1016/S0040-4039(00)96843-6

upstream raw materials:

quinoline

4-hydroxy-3-allyl-benzoic acid

diphenylether

allyl phenyl ether

Downstream raw materials:

2-allylanisole

2-methyl-2,3-dihydro-1-benzofuran

3-allylsalicylaldehyde

5-allyl-4-hydroxy-isophthalaldehyde

Refernces

Preparation of Some Simple Structural Analogs of Khellin

10.1021/jo01091a006

The research encompasses two distinct studies. The first study aims to synthesize simple structural analogs of khellin, a compound with known physiological activity, to further explore its chemistry and potential applications. Key chemicals used in this study include 2,3,4,6-tetramethoxy-3-ethylacetophenone (VI), 2-hydroxy-3,4,6-trimethoxy-5-ethylacetophenone (V), and various reagents such as copper-chromium oxide catalyst, dimethyl sulfate, acetyl chloride, aluminum chloride, and piperonal. The second study investigates the reaction of o-alkenylphenols with peracetic acid to understand the products and mechanisms involved. Key chemicals used in this study include o-allylphenol, o-propenylphenol, peracetic acid, acetic anhydride, and sulfuric acid. The study concludes that the product from o-allylphenol is 2-hydroxymethylcoumaran, not the previously reported epoxide, and that the product from o-propenylphenol is 1-(o-hydroxyphenyl)-2-propanone, formed through a different mechanism than previously thought. This research provides a clearer understanding of the reactions involving o-alkenylphenols and peracetic acid, correcting and expanding upon earlier findings.

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