3-PHENYL-2-PROPYN-1-OL

Base Information

• Chemical Name: 3-PHENYL-2-PROPYN-1-OL
• CAS No.: 1504-58-1
• Molecular Formula: C9H8O
• Molecular Weight: 132.162
• Hs Code.: 29062990
• European Community (EC) Number: 604-740-0
• DSSTox Substance ID: DTXSID1074543
• Nikkaji Number: J227.787E
• Wikidata: Q72498452
• Mol file: 1504-58-1.mol

Synonyms:2-Propin-1-ol,3-phenyl- (3CI);(Hydroxymethyl)phenylacetylene;1-Hydroxy-3-phenyl-2-propyne;1-Phenyl-3-hydroxyprop-1-yne;3-Phenyl-2-propynol;3-Phenyl-2-propynyl alcohol;3-Phenylpropargyl alcohol;Phenylpropargyl alcohol;

Chemical Property of 3-PHENYL-2-PROPYN-1-OL

Chemical Property:

• Appearance/Colour: clear colorless to yellow liquid
• Vapor Pressure: 0.019mmHg at 25°C
• Melting Point: 119-122 °C
• Refractive Index: n20/D 1.5850(lit.)
• Boiling Point: 241.8 °C at 760 mmHg
• PKA: 12.94±0.10(Predicted)
• Flash Point: 110.3 °C
• PSA: 20.23000
• Density: 1.09 g/cm³
• LogP: 1.03040
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: Soluble in ether, acetone, benzene, chloroform, ethyl Acetate, m
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 132.057514874
• Heavy Atom Count: 10
• Complexity: 143

Purity/Quality:

99% ^*data from raw suppliers

3-Phenyl-2-propyn-1-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C#CCO
• General Description: 3-Phenyl-2-propyn-1-ol (also known as phenylpropargyl alcohol) is a key reagent used in gold-catalyzed tandem allylic substitution/enyne cycloisomerization reactions to construct densely functionalized oxygen heterocycles with high diastereoselectivity. Its role in the reaction highlights its utility in facilitating complex synthetic transformations, particularly in the formation of stereochemically defined cyclic structures.

Technology Process of 3-PHENYL-2-PROPYN-1-OL

There total 68 articles about 3-PHENYL-2-PROPYN-1-OL 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%

iodobenzene (591-50-4) + propargyl alcohol (107-19-7) → 3-Phenyl-2-propyn-1-ol (1504-58-1)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; at 20 ℃; for 5h; Inert atmosphere;

DOI:10.1021/ol202176g

Reference yield: 100.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + phenylacetylene (536-74-3) → 3-Phenyl-2-propyn-1-ol (1504-58-1)

Guidance literature:

With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; In tetrahydrofuran; at -78 - 20 ℃; for 2h;

DOI:10.1055/s-0030-1260024

Reference yield: 98.0%

diphenyliodonium tetrafluoroborate + propargyl alcohol (107-19-7) → 3-Phenyl-2-propyn-1-ol (1504-58-1)

Guidance literature:

With sodium hydrogencarbonate; palladium diacetate; In water; acetonitrile; for 0.0833333h; Ambient temperature;

DOI:10.1039/cc9960000835

upstream raw materials:

Phenylpropargyl aldehyde

acetic acid-(2,3-dibromo-3-phenyl-propyl ester)

phenylpropynoic acid methyl ester

iodobenzene

Downstream raw materials:

3-hydroxy-1-phenylpropan-1-one

(Z)-cinnamyl alcohol

1-chloro-3-phenyl-2-propyne

Phenyl vinyl ketone

Refernces

Gold catalyzed diastereoselective cascade allylation/enyne cycloisomerization to construct densely functionalized oxygen hetereocycles

10.1021/ol1012923

The research focuses on the development of a novel tandem allylic substitution/enyne cycloisomerization reaction for the construction of densely functionalized oxygen heterocycles with high diastereoselectivities. Key chemicals used in this process include (E)-1,5-diphenylpent-2-enyl acetate, 3-phenylprop-2-yn-1-ol, and Au(PPh3)Cl/AgOTf as the catalyst. The research concludes that the cyclopropane's stereochemistry is primarily determined by the allylic substituents, and the method offers an efficient route to construct complex oxygen heterocycles with potential applications in various chemical syntheses.

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