2-Propylphenol

Base Information

• Chemical Name: 2-Propylphenol
• CAS No.: 644-35-9
• Molecular Formula: C9H12 O
• Molecular Weight: 136.194
• Hs Code.: 29071900
• European Community (EC) Number: 211-415-3
• NSC Number: 65646
• UNII: 333R6F6T3N
• DSSTox Substance ID: DTXSID9047702
• Nikkaji Number: J44.157K
• Wikidata: Q27256223
• Metabolomics Workbench ID: 45662
• ChEMBL ID: CHEMBL225569
• Mol file: 644-35-9.mol

Synonyms:2-propylphenol

Chemical Property of 2-Propylphenol

Chemical Property:

• Appearance/Colour: CLEAR ORANGE TO SLIGHTLY PURPLE LIQUID
• Vapor Pressure: 0.0783mmHg at 25°C
• Melting Point: 7°C
• Refractive Index: n20/D 1.527(lit.)
• Boiling Point: 224-226 °C(lit.)
• PKA: pK1:10.5 (25°C)
• Flash Point: 200 °F
• PSA: 20.23000
• Density: 0.989 g/mL at 25 °C(lit.)
• LogP: 2.34470
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Water Solubility.: 1.664g/L(25 oC)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 136.088815002
• Heavy Atom Count: 10
• Complexity: 90.7

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Propylphenol >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC1=CC=CC=C1O
• Uses: 2-Propylphenol can be used as:A ligand to prepare iridium complex for the study of equilibria between iridium hydride alkylidene structures and their corresponding hydride olefin isomers.A model compound in the study of Pt/C-catalyzed H-D exchange reactions of aromatic compounds using D2O.

Technology Process of 2-Propylphenol

There total 60 articles about 2-Propylphenol 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%

o-Allylphenol (1745-81-9) → 5-propylphenol (644-35-9)

Guidance literature:

With hydrazine hydrate; In ethanol; for 14h; Solvent; Reflux;

DOI:10.1139/v2012-057

Reference yield: 99.0%

1-(2-Hydroxy-phenyl)-propan-1-on (610-99-1) → 5-propylphenol (644-35-9)

Guidance literature:

With palladium 10% on activated carbon; water; hydrazine hydrate; In ethanol; at 100 ℃; for 24h; Reagent/catalyst;

DOI:10.1016/j.tetlet.2019.151447

Reference yield: 89.0%

2-methyl-2,3-dihydro-1-benzofuran (1746-11-8) → 5-propylphenol (644-35-9)

Guidance literature:

With hydrogen; ytterbium(III) triflate; at 185 ℃; for 18h; under 31029.7 Torr; Reagent/catalyst; Concentration; Pressure; Ionic liquid; Glovebox;

DOI:10.1021/ja306309u

upstream raw materials:

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

1-(2-Hydroxy-phenyl)-propan-1-on

2-methylbenzofuran

3-(1-propyl)-2-hydroxybenzoic acid

Downstream raw materials:

4-hydroxy-3-propylacetophenone

rac-3-(2-propylphenoxy)propane-1,2-diol

1-(3-Bromopropoxy)-2-propylbenzene

2-(n-propyl)phenyl crotyl ether

Refernces

• 1、 Sato, Satoshi,Takahashi, Ryoji,Sodesawa, Toshiaki,Matsumoto, Kotaro,Kamimura, Yoichiro. "Ortho-selective alkylation of phenol with 1-propanol catalyzed by CeO2-MgO". . p. 180 - 188. Retrieved 1999.
• 2、 -. "CATALYTIC FUNNELING OF PHENOLICS". Paragraph 0034; 0089-0090; 0167-0168. . Retrieved 2021/04/30.
• 3、 Zhou, Xiao-Yu,Chen, Xia. "Recyclable Pd/C catalyzed one-step reduction of carbonyls to hydrocarbons under simple conditions without extra base". supporting information. . Retrieved 2019/12/06.