2-Fluorophenylisocyanide

Base Information

• Chemical Name: 2-Fluorophenylisocyanide
• CAS No.: 77897-04-2
• Molecular Formula: C7H4 F N
• Molecular Weight: 121.114
• European Community (EC) Number: 632-838-3
• DSSTox Substance ID: DTXSID30374645
• Nikkaji Number: J2.285.717G
• Wikidata: Q82163245
• Mol file: 77897-04-2.mol

Synonyms:2-Fluorophenylisocyanide;1-fluoro-2-isocyanobenzene;77897-04-2;Benzene,1-fluoro-2-isocyano-;2-Fluorphenylisocyanide;2-Fluorophenyl isocyanide;SCHEMBL1047841;DTXSID30374645;AKOS006293929;GS-0087;FT-0696910;EN300-1176970

Chemical Property of 2-Fluorophenylisocyanide

Chemical Property:

• PSA: 0.00000
• LogP: 1.60720
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 121.032777294
• Heavy Atom Count: 9
• Complexity: 135

Purity/Quality:

95% ^*data from raw suppliers

2-Fluorophenylisocyanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [C-]#[N+]C1=CC=CC=C1F

Technology Process of 2-Fluorophenylisocyanide

There total 3 articles about 2-Fluorophenylisocyanide 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: 85.0%

N-(2-fluorophenyl)formamide (824-48-6) → 1-fluoro-2-isocyanobenzene (77897-04-2)

Guidance literature:

With triethylamine; trichlorophosphate; In dichloromethane; for 0.0666667h; Cooling with ice; Green chemistry;

DOI:10.1039/d0gc02722g

Reference yield:

2-Fluoroaniline (348-54-9) → 1-fluoro-2-isocyanobenzene (77897-04-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 16 h / 200 - 250 °C / Autoclave

2: triethylamine; trichlorophosphate / dichloromethane / -60 - 0 °C

With triethylamine; trichlorophosphate; In dichloromethane;

DOI:10.1021/om2008919

Reference yield:

→ 1-fluoro-2-isocyanobenzene (77897-04-2)

Guidance literature:

With triethylamine; trichlorophosphate; In tetrahydrofuran; at 0 - 20 ℃; for 24h;

upstream raw materials:

N-(2-fluorophenyl)formamide

2-Fluoroaniline

Downstream raw materials:

cyclopropyl-{1-[1-(2-fluoro-phenyl)-1H-tetrazol-5-yl]-1-methyl-ethyl}-amine

((2-fluorophenyl)isocyano)gold(I) chloride

Refernces

• 1、 Ahmadian-Moghaddam, Maryam,D?mling, Alexander,Patil, Pravin. "Isocyanide 2.0". supporting information. p. 6902 - 6911. Retrieved 2020/11/09.
• 2、 Baenziger, Markus,Durantie, Estelle,Mathes, Christian. "Development of an Industrial Process Based on the Groebke-Blackburn-Bienaymé Multicomponent Reaction: Efficient Preparation- of 3-Aminoimidazo[1,2-a]pyrazines". supporting information. p. 2266 - 2274. Retrieved 2017/05/05.