2-Propen-1-one, 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-

Base Information

• Chemical Name: 2-Propen-1-one, 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-
• CAS No.: 104940-89-8
• Molecular Formula: C₁₁H₈FN₃O
• Molecular Weight: 217.202
• DSSTox Substance ID: DTXSID70146848
• Wikidata: Q83011741
• ChEMBL ID: CHEMBL38018
• Mol file: 104940-89-8.mol

Synonyms:104940-89-8;2-Propen-1-one, 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-;1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one;CHEMBL38018;DTXSID70146848

Chemical Property of 2-Propen-1-one, 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-

Chemical Property:

• Vapor Pressure: 1.47E-06mmHg at 25°C
• Boiling Point: 398.4°C at 760 mmHg
• Flash Point: 194.8°C
• Density: 1.26g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 217.06514005
• Heavy Atom Count: 16
• Complexity: 287

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=C(C(=O)C1=CC=C(C=C1)F)N2C=NC=N2

Technology Process of 2-Propen-1-one, 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-

There total 3 articles about 2-Propen-1-one, 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)- 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-(4-fluorophenyl)ethanone (403-42-9) → 1-(4-Fluoro-phenyl)-2-[1,2,4]triazol-1-yl-propenone (104940-89-8)

Guidance literature:

Multi-step reaction with 3 steps

1: Br₂ / CHCl₃ / 0.25 h / Ambient temperature

2: NaH / tetrahydrofuran / 0.5 h / Ambient temperature

3: acetic anhydride / 0.25 h / 40 °C

With bromine; acetic anhydride; sodium hydride; In tetrahydrofuran; chloroform;

DOI:10.1021/jm00391a037

Reference yield:

2-bromo-4'-fluoroacetophenone (403-29-2) → 1-(4-Fluoro-phenyl)-2-[1,2,4]triazol-1-yl-propenone (104940-89-8)

Guidance literature:

Multi-step reaction with 2 steps

1: NaH / tetrahydrofuran / 0.5 h / Ambient temperature

2: acetic anhydride / 0.25 h / 40 °C

With acetic anhydride; sodium hydride; In tetrahydrofuran;

DOI:10.1021/jm00391a037

Reference yield:

bis-(dimethylamino)methane (51-80-9) + 4'-fluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone (58905-21-8) → 1-(4-Fluoro-phenyl)-2-[1,2,4]triazol-1-yl-propenone (104940-89-8)

Guidance literature:

With acetic anhydride; at 40 ℃; for 0.25h; Yield given;

DOI:10.1021/jm00391a037

upstream raw materials:

bis-(dimethylamino)methane

4'-fluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone

1-(4-fluorophenyl)ethanone

2-bromo-4'-fluoroacetophenone