4-Fluoro-3,5-dimethylbenzonitrile

Base Information

• Chemical Name: 4-Fluoro-3,5-dimethylbenzonitrile
• CAS No.: 867367-02-0
• Molecular Formula: C9H8FN
• Molecular Weight: 149.1649232
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80602586
• Nikkaji Number: J3.195.619F
• Wikidata: Q82499714
• Mol file: 867367-02-0.mol

Synonyms:4-Fluoro-3,5-dimethylbenzonitrile;867367-02-0;3,5-dimethyl-4-fluorobenzonitrile;MFCD09832248;Benzonitrile, 4-fluoro-3,5-dimethyl-;SCHEMBL3208998;DTXSID80602586;4-fluoro-3,5-dimethyl-benzonitrile;AKOS006282949;DS-2633;SY113338;DB-332297;CS-0153723;EN300-107063;A856424;Z1198232499;benzonitrile, 4-fluoro-3,5-dimethyl-

Chemical Property of 4-Fluoro-3,5-dimethylbenzonitrile

Chemical Property:

• PSA: 23.79000
• LogP: 2.31418
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 149.064077422
• Heavy Atom Count: 11
• Complexity: 169

Purity/Quality:

97% ^*data from raw suppliers

4-Fluoro-3,5-dimethylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1F)C)C#N

Technology Process of 4-Fluoro-3,5-dimethylbenzonitrile

There total 8 articles about 4-Fluoro-3,5-dimethylbenzonitrile 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: 92.0%

2,2-dimethylmalononitrile (7321-55-3) + 3,5-dimethyl-4-fluoro-1-bromobenzene (99725-44-7) → 4-fluoro-3,5-dimethylbenzonitrile (867367-02-0)

Guidance literature:

3,5-dimethyl-4-fluoro-1-bromobenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.0833333h;

2,2-dimethylmalononitrile; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 1h;

DOI:10.1021/acs.joc.7b00567

Reference yield: 73.0%

→ 4-fluoro-3,5-dimethylbenzonitrile (867367-02-0)

Guidance literature:

With C₄₄H₅₉F₃NO₅PPdS; cesium fluoride; In toluene; at 130 ℃; for 12h; Inert atmosphere;

Reference yield:

zinc(II) cyanide (557-21-1) + 2-fluoro-m-xylene (443-88-9) → 4-fluoro-3,5-dimethylbenzonitrile (867367-02-0) + C9H8FN

Guidance literature:

With 3-(trifluoromethyl)quinoline; palladium diacetate; silver fluoride; N-acetylglycine; at 80 ℃; for 18h; Overall yield = 59 %;

DOI:10.1021/acscatal.8b04639

upstream raw materials:

zinc(II) cyanide

2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-cyano-2,6-dimethylphenyl trifluoromethanesulfonate

3,5-dimethyl-4-hydroxybenzonitrile

Downstream raw materials:

C₁₉H₁₈ClNO₃