4-Fluorophenethylisocyanide

Base Information

• Chemical Name: 4-Fluorophenethylisocyanide
• CAS No.: 244221-04-3
• Molecular Formula: C₉H₈FN
• Molecular Weight: 149.168
• European Community (EC) Number: 673-579-6
• DSSTox Substance ID: DTXSID00374632
• Wikidata: Q82163233
• Mol file: 244221-04-3.mol

Synonyms:4-Fluorophenethylisocyanide;1-fluoro-4-(2-isocyanoethyl)benzene;244221-04-3;Benzene,1-fluoro-4-(2-isocyanoethyl)-;SCHEMBL8200883;DTXSID00374632;2-(4-Fluorophenyl)ethyl isocyanide;AKOS006279415;GS-0086;FT-0703161;EN300-1868036;1-Fluoro-4-(2-isocyanoethyl)benzene, AldrichCPR

Chemical Property of 4-Fluorophenethylisocyanide

Chemical Property:

• PSA: 0.00000
• LogP: 1.51820
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 149.064077422
• Heavy Atom Count: 11
• Complexity: 150

Purity/Quality:

98%min ^*data from raw suppliers

4-FLUOROPHENETHYLISOCYANIDE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [C-]#[N+]CCC1=CC=C(C=C1)F

Technology Process of 4-Fluorophenethylisocyanide

There total 2 articles about 4-Fluorophenethylisocyanide 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:

N-[(4-fluorophenyl)ethyl]formamide → 1-fluoro-4-(2-isocyanoethyl)benzene (244221-04-3)

Guidance literature:

With triethylamine; trichlorophosphate; In dichloromethane; at 0 ℃; for 0.2h; Schlenk technique;

DOI:10.1002/anie.202011253

Reference yield:

4-fluoro-2-phenethylamine (1583-88-6) → 1-fluoro-4-(2-isocyanoethyl)benzene (244221-04-3)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene / 6 h / 110 °C

2: trichlorophosphate; triethylamine / dichloromethane / 0.2 h / 0 °C / Schlenk technique

With triethylamine; trichlorophosphate; In dichloromethane; toluene;

DOI:10.1002/anie.202011253

Reference yield: 64.0%

piperonal (120-57-0,30024-74-9) + 1-fluoro-4-(2-isocyanoethyl)benzene (244221-04-3) + acrylic acid (79-10-7) → N-(1-(benzo[d][1,3]dioxol-5-yl)-2-((4-fluorophenethyl)amino)-2-oxoethyl)acrylamide

Guidance literature:

piperonal; With ammonium hydroxide; In 2,2,2-trifluoroethanol; water; at 20 ℃; for 0.25h;

1-fluoro-4-(2-isocyanoethyl)benzene; acrylic acid; In 2,2,2-trifluoroethanol; water; at 20 ℃;

DOI:10.1002/anie.202105584

upstream raw materials:

4-fluoro-2-phenethylamine

Refernces