2-Methoxy-5-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 2-Methoxy-5-(trifluoromethyl)benzonitrile
• CAS No.: 34636-92-5
• Molecular Formula: C9H6F3NO
• Molecular Weight: 201.148
• Hs Code.: 2926907090
• European Community (EC) Number: 642-584-5
• DSSTox Substance ID: DTXSID60590699
• Wikidata: Q72486292
• Mol file: 34636-92-5.mol

Synonyms:2-Methoxy-5-(trifluoromethyl)benzonitrile;34636-92-5;MFCD06409082;2-methoxy-5-trifluoromethylbenzonitrile;SCHEMBL2379685;DTXSID60590699;AKOS005255713;AC-7724;AM61458;CS-W015560;2-methoxy-5-trifluoromethyl-benzonitrile;AS-33161;DB-030863;Benzonitrile, 2-methoxy-5-(trifluoromethyl)-

Chemical Property of 2-Methoxy-5-(trifluoromethyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.0151mmHg at 25°C
• Melting Point: 30-34℃
• Refractive Index: 1.463
• Boiling Point: 256.8 °C at 760 mmHg
• Flash Point: 109.1 °C
• PSA: 33.02000
• Density: 1.3 g/cm³
• LogP: 2.58568
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 201.04014830
• Heavy Atom Count: 14
• Complexity: 242

Purity/Quality:

98% ^*data from raw suppliers

2-Methoxy-5-(trifluoromethyl)benzonitrile? ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(F)(F)F)C#N

Technology Process of 2-Methoxy-5-(trifluoromethyl)benzonitrile

There total 3 articles about 2-Methoxy-5-(trifluoromethyl)benzonitrile 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:

1-fluoro-2-methoxy-4-(trifluoromethyl)benzene (261951-78-4) → 2-methoxy-5-(trifluoromethyl)benzonitrile (34636-92-5) + 2-methoxy-4-trifluoromethyl-benzonitrile (132927-08-3)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / 18 h / Inert atmosphere; Reflux

2: 3,6‐di‐tert‐butyl‐9‐mesityl‐10‐phenylacridin‐10‐ium tetrafluoroborate; sodium hydrogencarbonate / 1,2-dichloro-ethane / 18 h / 26 °C / Inert atmosphere; Sealed tube; Irradiation

With 3,6‐di‐tert‐butyl‐9‐mesityl‐10‐phenylacridin‐10‐ium tetrafluoroborate; sodium hydrogencarbonate; potassium carbonate; In 1,2-dichloro-ethane;

DOI:10.1021/acs.orglett.9b02678

Reference yield:

1,2-dimethoxy-4-(trifluoromethyl)benzene (1261835-37-3) + 2-hydroxy-2-methylpropanenitrile (75-86-5) → 2-methoxy-5-(trifluoromethyl)benzonitrile (34636-92-5) + 2-methoxy-4-trifluoromethyl-benzonitrile (132927-08-3)

Guidance literature:

With 3,6‐di‐tert‐butyl‐9‐mesityl‐10‐phenylacridin‐10‐ium tetrafluoroborate; sodium hydrogencarbonate; In 1,2-dichloro-ethane; at 26 ℃; for 18h; Overall yield = 49 percent; Overall yield = 20 mg; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1021/acs.orglett.9b02678

Reference yield:

→ 2-methoxy-5-(trifluoromethyl)benzonitrile (34636-92-5)

Guidance literature:

entspr. 1-Chlor-derivat. NaOCH3;

upstream raw materials:

1,2-dimethoxy-4-(trifluoromethyl)benzene

2-hydroxy-2-methylpropanenitrile

1-fluoro-2-methoxy-4-(trifluoromethyl)benzene

Downstream raw materials:

4-{[1-(2-Hydroxy-5-trifluoromethyl-phenyl)-1-(3-trifluoromethyl-phenyl)-meth-(Z)-ylidene]-amino}-butyramide

4-{[1-(2-Hydroxy-5-trifluoromethyl-phenyl)-1-(4-trifluoromethyl-phenyl)-meth-(Z)-ylidene]-amino}-butyramide

4-{[1-(4-Fluoro-phenyl)-1-(2-hydroxy-5-trifluoromethyl-phenyl)-meth-(Z)-ylidene]-amino}-butyramide

4-{[1-(4-Fluoro-phenyl)-1-(2-hydroxy-5-trifluoromethyl-phenyl)-meth-(Z)-ylidene]-amino}-butyric acid

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