2-Iodo-5-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 2-Iodo-5-(trifluoromethyl)benzoic acid
• CAS No.: 702641-04-1
• Molecular Formula: C8H4F3IO2
• Molecular Weight: 316.018
• Hs Code.: 2916399090
• European Community (EC) Number: 800-349-6
• DSSTox Substance ID: DTXSID70593979
• Wikidata: Q72484714
• Mol file: 702641-04-1.mol

Synonyms:2-iodo-5-(trifluoromethyl)benzoic acid;702641-04-1;2-iodo-5-trifluoromethylbenzoic acid;MFCD11849931;2-Iodo-5-trifluorometylbenzoic acid;Benzoic acid, 2-iodo-5-(trifluoromethyl)-;2-iodo-5-trifluorometylbenzoicacid;2-Iodo-5-(trifluoromethyl)benzoicacid;SCHEMBL532092;DTXSID70593979;NRBYTEOMUOSDNU-UHFFFAOYSA-N;5-trifluoromethyl-2-iodobenzoic acid;CL8051;AKOS015853666;2-Iodo-5-(Trifluorometyl)benzoic Acid;CS-W006031;AC-28633;DS-12846;SY040795;DB-011053;AM20050241;EN300-224448;AS-813/43501932;3-carboxy-4-iodobenzotrifluoride

Chemical Property of 2-Iodo-5-(trifluoromethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 171-172 °C
• Boiling Point: 301.396°C at 760 mmHg
• PKA: 2.43±0.10(Predicted)
• Flash Point: 136.08°C
• PSA: 37.30000
• Density: 2.006g/cm³
• LogP: 3.00820
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 315.92081
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

97% ^*data from raw suppliers

2-Iodo-5-(trifluoromethyl)benzoicacid ^*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(=O)O)I

Technology Process of 2-Iodo-5-(trifluoromethyl)benzoic acid

There total 5 articles about 2-Iodo-5-(trifluoromethyl)benzoic acid 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: 75.0%

3-(trifluoromethyl)benzoic acid (454-92-2) → 2-iodo-5-(trifluoromethyl)benzoic acid (702641-04-1)

Guidance literature:

With bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; iodine; silver(I) acetate; triethylamine; at 23 ℃; for 18h; regioselective reaction; Sealed tube;

DOI:10.1002/chem.202002204

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

Reference yield:

C8H3F3IO2(1-)*Na(1+) → 2-iodo-5-(trifluoromethyl)benzoic acid (702641-04-1)

Guidance literature:

With hydrogenchloride; In water; ethyl acetate; isopropyl alcohol; pH=5;

upstream raw materials:

2-iodo-5-(trifluoromethyl)benzonitrile

2-amino-5-(trifluoromethyl)benzonitrile

2-iodo-4-(trifluoromethyl)aniline

3-(trifluoromethyl)benzoic acid

Downstream raw materials:

(4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methanol

(+)-(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4,4-dimethyl-1,3-oxazolidin-2-one

(-)-(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4,4-dimethyl-1,3-oxazolidin-2-one

(+)-(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4,5-dimethyl-1,3-oxazolidin-2-one