2-Iodo-5-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 2-Iodo-5-(trifluoromethyl)benzonitrile
• CAS No.: 868166-20-5
• Molecular Formula: C8H3F3IN
• Molecular Weight: 297.018
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID30693641
• Wikidata: Q82622653
• Mol file: 868166-20-5.mol

Synonyms:2-iodo-5-(trifluoromethyl)benzonitrile;868166-20-5;BENZONITRILE, 2-IODO-5-(TRIFLUOROMETHYL)-;SCHEMBL531358;DTXSID30693641;CL8986;MFCD18398159;AKOS025403881;AS-10074;CS-0006986;FT-0703237;EN300-224449

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

Chemical Property:

• Boiling Point: 270.9±40.0 °C(Predicted)
• PSA: 23.79000
• Density: 1.95±0.1 g/cm3(Predicted)
• LogP: 3.18168
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 296.92623
• Heavy Atom Count: 13
• Complexity: 229

Purity/Quality:

98%Min ^*data from raw suppliers

2-Iodo-5-(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=C1C(F)(F)F)C#N)I

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

There total 2 articles about 2-Iodo-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: 64.0%

2-amino-5-(trifluoromethyl)benzonitrile (6526-08-5) → 2-iodo-5-(trifluoromethyl)benzonitrile (868166-20-5)

Guidance literature:

With tert.-butylnitrite; diiodomethane; at 100 ℃; for 0.5h;

DOI:10.1021/ml100309n

Reference yield:

2-iodo-4-(trifluoromethyl)aniline (163444-17-5) → 2-iodo-5-(trifluoromethyl)benzonitrile (868166-20-5)

Guidance literature:

Multi-step reaction with 2 steps

1: N,N-dimethyl-formamide / 1 h / Reflux

2: tert.-butylnitrite; diiodomethane / 0.5 h / 100 °C

With tert.-butylnitrite; diiodomethane; In N,N-dimethyl-formamide;

DOI:10.1021/ml100309n

Reference yield: 66.0%

2-iodo-5-(trifluoromethyl)benzonitrile (868166-20-5) → 2-iodo-5-(trifluoromethyl)benzoic acid (702641-04-1)

Guidance literature:

With water; potassium hydroxide; In isopropyl alcohol; for 14h; Reflux;

DOI:10.1021/jm200484c

upstream raw materials:

2-amino-5-(trifluoromethyl)benzonitrile

2-iodo-4-(trifluoromethyl)aniline

Downstream raw materials:

2-iodo-5-(trifluoromethyl)benzoic acid

2-iodo-5-(trifluoromethyl)benzaldehyde

1-[3,5-bis(trifluoromethyl)phenyl]-2-({[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}amino)ethanol

methyl [3,5-bis(trifluoromethyl)phenyl]({[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}amino)acetate

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