2-Chloro-3-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 2-Chloro-3-(trifluoromethyl)benzonitrile
• CAS No.: 62584-32-1
• Molecular Formula: C8H3ClF3N
• Molecular Weight: 205.56
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID90394107
• Wikidata: Q72460208
• Mol file: 62584-32-1.mol

Synonyms:2-Chloro-3-(trifluoromethyl)benzonitrile;62584-32-1;Benzonitrile, 2-chloro-3-(trifluoromethyl)-;SCHEMBL5801892;DTXSID90394107;MFCD04115989;AKOS015956697;JS-4326;CS-0060305;FT-0746867;S10452;A868433

Chemical Property of 2-Chloro-3-(trifluoromethyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.033mmHg at 25°C
• Melting Point: 38-41℃
• Refractive Index: 1.484
• Boiling Point: 243 °C at 760 mmHg
• Flash Point: 100.7 °C
• PSA: 23.79000
• Density: 1.43 g/cm³
• LogP: 3.23048
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 204.9906113
• Heavy Atom Count: 13
• Complexity: 229

Purity/Quality:

97% ^*data from raw suppliers

2-Chloro-3-(trifluoromethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-3-(trifluoromethyl)benzonitrile

There total 4 articles about 2-Chloro-3-(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: 54.0%

2-chloro-3-trifluoromethylbenzamide (39959-94-9) → 2-chloro-3-trifluoromethylbenzonitrile (62584-32-1)

Guidance literature:

With triethylamine; trifluoroacetic anhydride; In dichloromethane;

DOI:10.1021/jm051202e

Reference yield:

2-chloro-3-(trifluoromethyl)benzoyl chloride (850156-39-7) → 2-chloro-3-trifluoromethylbenzonitrile (62584-32-1)

Guidance literature:

Multi-step reaction with 2 steps

1: NH₄OH

2: 54 percent / trifluoroacetyl anhydride; NEt₃ / CH₂Cl₂

With ammonium hydroxide; triethylamine; trifluoroacetic anhydride; In dichloromethane;

DOI:10.1021/jm051202e

Reference yield:

2-chloro-3-trifluoromethylbenzoic acid (39226-97-6) → 2-chloro-3-trifluoromethylbenzonitrile (62584-32-1)

Guidance literature:

Multi-step reaction with 3 steps

1: SOCl₂ / toluene / Heating

2: NH₄OH

3: 54 percent / trifluoroacetyl anhydride; NEt₃ / CH₂Cl₂

With ammonium hydroxide; thionyl chloride; triethylamine; trifluoroacetic anhydride; In dichloromethane; toluene;

DOI:10.1021/jm051202e

upstream raw materials:

2-chloro-3-trifluoromethylbenzamide

2-chloro-3-(trifluoromethyl)benzoyl chloride

2-chloro-3-trifluoromethylbenzoic acid

Downstream raw materials:

5-(2-chloro-3-trifluoromethylphenyl)-1H-tetrazole

1-<2-chloro-3-(trifluoromethyl)phenyl>ethanone

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