6-Chloro-2-fluoro-3-methylbenzonitrile

Base Information

• Chemical Name: 6-Chloro-2-fluoro-3-methylbenzonitrile
• CAS No.: 886502-19-8
• Molecular Formula: C₈H₅ClFN
• Molecular Weight: 169.586
• Hs Code.: 2926909090
• European Community (EC) Number: 679-063-7
• DSSTox Substance ID: DTXSID00590678
• Wikidata: Q82484315
• Mol file: 886502-19-8.mol

Synonyms:6-Chloro-2-fluoro-3-methylbenzonitrile;886502-19-8;SCHEMBL16545829;DTXSID00590678;ZZIYYBYHLBGXCD-UHFFFAOYSA-N;MFCD06660186;AKOS015956656;JS-4374;DB-242744;CS-0316998

Chemical Property of 6-Chloro-2-fluoro-3-methylbenzonitrile

Chemical Property:

• Melting Point: 56-58℃
• Boiling Point: 256.1±35.0 °C(Predicted)
• PSA: 23.79000
• Density: 1.28±0.1 g/cm3(Predicted)
• LogP: 2.65918
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 169.0094550
• Heavy Atom Count: 11
• Complexity: 186

Purity/Quality:

99% ^*data from raw suppliers

6-Chloro-2-fluoro-3-methylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C=C1)Cl)C#N)F

Technology Process of 6-Chloro-2-fluoro-3-methylbenzonitrile

There total 2 articles about 6-Chloro-2-fluoro-3-methylbenzonitrile 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: 19.0%

6-chloro-2-fluoro-3-methylbenzaldehyde (286474-59-7) → 6-chloro-2-fluoro-3-methylbenzonitrile (886502-19-8)

Guidance literature:

With [bis(acetoxy)iodo]benzene; ammonium acetate; sodium dodecyl-sulfate; In water; at 70 ℃; for 0.5h;

Reference yield:

4-chloro-2-fluorotoluene (452-75-5) → 6-chloro-2-fluoro-3-methylbenzonitrile (886502-19-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: lithium diisopropyl amide / tetrahydrofuran / 0.5 h / -78 °C

1.2: 0.25 h / -78 °C

2.1: sodium dodecyl-sulfate; [bis(acetoxy)iodo]benzene; ammonium acetate / water / 0.5 h / 70 °C

With [bis(acetoxy)iodo]benzene; ammonium acetate; sodium dodecyl-sulfate; lithium diisopropyl amide; In tetrahydrofuran; water;

upstream raw materials:

4-chloro-2-fluorotoluene

6-chloro-2-fluoro-3-methylbenzaldehyde

Refernces

• 1、 -. "(AZA)PYRIDOPYRAZOLOPYRIMIDINONES AND INDAZOLOPYRIMIDINONES AS INHIBITORS OF FIBRINOLYSIS". . . Retrieved 2015/05/26.