1-Ethynyl-4-propoxybenzene

Base Information

• Chemical Name: 1-Ethynyl-4-propoxybenzene
• CAS No.: 39604-97-2
• Molecular Formula: C11H12O
• Molecular Weight: 160.216
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID30379397
• Nikkaji Number: J3.350.021A
• Wikidata: Q72477857
• Mol file: 39604-97-2.mol

Synonyms:1-ethynyl-4-propoxybenzene;39604-97-2;1-eth-1-ynyl-4-propoxybenzene;P-ETHYNYLPROPOXYBENZENE;4-n-Propoxyphenylacetylene;MFCD00173879;1-ethynyl-4-propoxy-benzene;4-Propoxyphenylacetylene;Ethynyl-4-propoxybenzene;1-ethinyl-4-propoxybenzene;4-n-propyloxyphenylacetylene;4-(propoxy)-phenylacetylene;SCHEMBL163688;4-(n-propyloxy)phenylacetylene;DTXSID30379397;NMKZRVMAECEGMV-UHFFFAOYSA-N;AKOS009158161;SB66930;DS-18464;SY239061;CS-0061507;FT-0607723;A18730;EN300-2522149;J-504624

Chemical Property of 1-Ethynyl-4-propoxybenzene

Chemical Property:

• Vapor Pressure: 0.0819mmHg at 25°C
• Refractive Index: 1.518
• Boiling Point: 234.2 °C at 760 mmHg
• Flash Point: 88.6 °C
• PSA: 9.23000
• Density: 0.98 g/cm³
• LogP: 2.45670
• Storage Temp.: Keep Cold
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 160.088815002
• Heavy Atom Count: 12
• Complexity: 157

Purity/Quality:

97% ^*data from raw suppliers

1-Ethynyl-4-propoxybenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC1=CC=C(C=C1)C#C

Technology Process of 1-Ethynyl-4-propoxybenzene

There total 11 articles about 1-Ethynyl-4-propoxybenzene 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%

1-propoxy-4-[2-(trimethylsilyl)ethynyl]benzene (469859-73-2) → 4-n-propyloxyphenylacetylene (39604-97-2)

Guidance literature:

With potassium carbonate; In tetrahydrofuran; methanol; at 20 ℃;

DOI:10.1039/c2jm16002a

Reference yield: 93.0%

3-(4-Propoxy-phenyl)-prop-2-yn-1-ol (95306-91-5) → 4-n-propyloxyphenylacetylene (39604-97-2)

Guidance literature:

With manganese(IV) oxide; potassium hydroxide; In benzene; for 0.25h; Ambient temperature;

DOI:10.1055/s-1984-30947

Reference yield:

1-iodo-4-propyloxybenzene (95306-89-1) → 4-n-propyloxyphenylacetylene (39604-97-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / PdCl₂(PPh₃)2, CuI, Et₃N / benzene / 2 h / 60 °C

2: 93 percent / MnO₂, KOH powder / benzene / 0.25 h / 20 °C

With manganese(IV) oxide; bis-triphenylphosphine-palladium(II) chloride; potassium hydroxide; copper(l) iodide; triethylamine; In benzene;

upstream raw materials:

3-(4-Propoxy-phenyl)-prop-2-yn-1-ol

1-iodo-4-propyloxybenzene

propargyl alcohol

4-bromo-phenol

Downstream raw materials:

1-[4-(tert-butoxycarbonyloxy)phenyl]-2-(4-n-propyloxyphenyl)acetylene