5-Fluoroisophthalonitrile

Base Information

• Chemical Name: 5-Fluoroisophthalonitrile
• CAS No.: 453565-55-4
• Molecular Formula: C8H3FN2
• Molecular Weight: 146.124
• Hs Code.: 2926909090
• European Community (EC) Number: 672-063-8
• DSSTox Substance ID: DTXSID80382437
• Nikkaji Number: J2.310.670A
• Wikidata: Q72468579
• Mol file: 453565-55-4.mol

Synonyms:5-Fluoroisophthalonitrile;453565-55-4;3,5-dicyanofluorobenzene;5-fluorobenzene-1,3-dicarbonitrile;1,3-dicyano-5-fluorobenzene;1,3-Benzenedicarbonitrile, 5-fluoro-;MFCD05663831;5-FLUORO ISOPHTHALONITRILE;5-Fluoro-isophthalonitrile;SCHEMBL1421650;DTXSID80382437;IJOYGTWYIUJJRU-UHFFFAOYSA-N;TD1137;AKOS005071453;AC-9709;AM61999;CS-W006077;SY032433;A7153;FT-0651223;Imidazo[1,2-b]pyridazine-6-carboxaldehyde(9CI);5-fluoroisophthalonitrile;3,5-Dicyanofluorobenzene;9R-1378;J-517550

Chemical Property of 5-Fluoroisophthalonitrile

Chemical Property:

• Vapor Pressure: 0.0701mmHg at 25°C
• Melting Point: 109-111 °C
• Refractive Index: 1.538
• Boiling Point: 229.3 °C at 760 mmHg
• Flash Point: 92.5 °C
• PSA: 47.58000
• Density: 1.27 g/cm³
• LogP: 1.56906
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 146.02802627
• Heavy Atom Count: 11
• Complexity: 207

Purity/Quality:

99% ^*data from raw suppliers

3,5-Dicyanofluorobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C#N)F)C#N

Technology Process of 5-Fluoroisophthalonitrile

There total 3 articles about 5-Fluoroisophthalonitrile 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%

benzene-1,3-dicarbonitrile (626-17-5) → 5-fluorobenzene-1,3-dicarbonitrile (453565-55-4)

Guidance literature:

With fluorine; In acetonitrile; at 0 - 10 ℃;

DOI:10.1016/j.jfluchem.2006.09.010

Reference yield: 52.0%

1,3-dibromo-5-fluorobenzene (1435-51-4) + copper(I) cyanide (544-92-3) → 5-fluorobenzene-1,3-dicarbonitrile (453565-55-4)

Guidance literature:

In N,N-dimethyl-formamide; for 16h; Heating / reflux;

Reference yield:

oxalyl dichloride (79-37-8) + 5-fluoroisophthalamide (20330-80-7) → 5-fluorobenzene-1,3-dicarbonitrile (453565-55-4)

Guidance literature:

With pyridine; In N,N-dimethyl-formamide; acetonitrile;

upstream raw materials:

benzene-1,3-dicarbonitrile

1,3-dibromo-5-fluorobenzene

copper(I) cyanide

oxalyl dichloride

Downstream raw materials:

1-(3,5-dicyanophenoxy)-3-(3,5-dicyanophenoxy)methylbenzene

1-(3,5-dicyanophenoxy)-3-[1-(3,5-dicyanophenoxy)ethyl]benzene

5-(3-ethyl-1H-indazol-4-yloxy)-isophthalonitrile

5-(1H-indazol-3-yloxy)-isophthalonitrile

Refernces

• 1、 -. "CHEMICAL COMPOUNDS". Page/Page column 33. . Retrieved 2008/06/13.