1-Fluoro-4-isocyanobenzene

Base Information

• Chemical Name: 1-Fluoro-4-isocyanobenzene
• CAS No.: 24075-34-1
• Molecular Formula: C15H21NO4
• Molecular Weight: 121.114
• Hs Code.: 29299000
• European Community (EC) Number: 871-239-3
• DSSTox Substance ID: DTXSID80370511
• Nikkaji Number: J357.214E
• Wikidata: Q72473791
• Mol file: 24075-34-1.mol

Synonyms:1-fluoro-4-isocyanobenzene;24075-34-1;4-Fluorophenyl isocyanide;Benzene,1-fluoro-4-isocyano-;SCHEMBL999101;DTXSID80370511;FEUHGXVGNQTPGQ-UHFFFAOYSA-N;BBL020985;GEO-01423;MFCD04117575;STK893691;AKOS000122493;GS-0293;1-Fluoro-4-isocyanobenzene, AldrichCPR;FT-0692485;EN300-07502

Chemical Property of 1-Fluoro-4-isocyanobenzene

Chemical Property:

• Appearance/Colour: brown solid
• Boiling Point: 62-68 °C
• PSA: 0.00000
• Density: 1.19 g/cm³
• LogP: 1.60720
• Storage Temp.: Freezer (-20°C)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 121.032777294
• Heavy Atom Count: 9
• Complexity: 127

Purity/Quality:

99% ^*data from raw suppliers

4-Fluorophenylisocyanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [C-]#[N+]C1=CC=C(C=C1)F
• Uses: 4-Fluorophenyl isocyanide is used in multicomponent one-pot synthesis of 2-iminothiazolines and 2-aminothiazoles using elemental sulfur under aqueous conditions.

Technology Process of 1-Fluoro-4-isocyanobenzene

There total 3 articles about 1-Fluoro-4-isocyanobenzene 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: 88.0%

N-(4-fluorophenyl)formamide (459-25-6) → 4-fluorophenyl isocyanide (24075-34-1)

Guidance literature:

With triethylamine; triphenylphosphine; In tetrachloromethane; at 70 ℃;

DOI:10.1016/S0040-4020(01)80783-3

Reference yield: 87.0%

4-Fluor-phenylisocyaniddichlorid (14210-24-3) → 4-fluorophenyl isocyanide (24075-34-1)

Guidance literature:

With lithium perchlorate; In N,N-dimethyl-formamide; at 15 ℃; Electrolysis;

DOI:10.1016/S0040-4020(99)00509-8

Reference yield:

4-fluoroaniline (371-40-4) → 4-fluorophenyl isocyanide (24075-34-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 97.6 percent / toluene / 8 h / Heating

2: 77 percent / Et₃N; triphosgene / CH₂Cl₂ / 3 h / ice cooling

With bis(trichloromethyl) carbonate; triethylamine; In dichloromethane; toluene;

DOI:10.1039/b302340k

upstream raw materials:

N-(4-fluorophenyl)formamide

4-Fluor-phenylisocyaniddichlorid

4-fluoroaniline

Downstream raw materials:

6-fluoro-9-phenyl-2,3-dihydro-1H-cyclopentaquinoline

7-fluoro-9-phenyl-2,3-dihydro-1H-cyclopentaquinoline

1-(4-Fluoro-phenylamino)-6,7-dimethoxy-isoquinoline-3-carboxylic acid ethyl ester

1-fluoro-4-isoselenocyanatobenzene