2,4,6-Triiodobenzoic acid

Base Information

• Chemical Name: 2,4,6-Triiodobenzoic acid
• CAS No.: 2012-31-9
• Molecular Formula: C7H3I3O2
• Molecular Weight: 499.8109
• DSSTox Substance ID: DTXSID30173938
• Nikkaji Number: J2.444.158J
• Wikidata: Q83043982
• Mol file: 2012-31-9.mol

Synonyms:2,4,6-Triiodobenzoic acid;2012-31-9;BENZOIC ACID, 2,4,6-TRIIODO-;BRN 2103155;4-09-00-01045 (Beilstein Handbook Reference);SCHEMBL2336086;DTXSID30173938;MFCD01661996;LS-38407

Chemical Property of 2,4,6-Triiodobenzoic acid

Chemical Property:

• Vapor Pressure: 4.85E-09mmHg at 25°C
• Boiling Point: 454.2°Cat760mmHg
• PKA: 1.34±0.10(Predicted)
• Flash Point: 228.5°C
• PSA: 37.30000
• Density: 2.971g/cm³
• LogP: 3.19860
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 499.7267
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

99% ^*data from raw suppliers

2,4,6-Triiodobenzoicacid ≥98%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1I)C(=O)O)I)I

Technology Process of 2,4,6-Triiodobenzoic acid

There total 4 articles about 2,4,6-Triiodobenzoic 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:

2,4,6-triiodo-toluene (36994-79-3) → 2,4,6-triiodo-benzoic acid (2012-31-9)

Guidance literature:

With nitric acid; at 180 - 190 ℃;

Reference yield:

3-amino-2,4,6-triiodobenzoic acid (3119-15-1) → 2,4,6-triiodo-benzoic acid (2012-31-9)

Guidance literature:

With nitrosylsulfuric acid; acetic acid; Eintragen des Reaktionsgemisches in eine Suspension von frisch gefaelltem Kupfer in Methanol;

Reference yield:

meta-aminobenzoic acid (99-05-8,159139-79-4) → 2,4,6-triiodo-benzoic acid (2012-31-9)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH solution; aqueous hydrochloric acid; iodine monochloride

2: acetic acid; nitrosylsulfuric acid / Eintragen des Reaktionsgemisches in eine Suspension von frisch gefaelltem Kupfer in Methanol

With hydrogenchloride; sodium hydroxide; nitrosylsulfuric acid; Iodine monochloride; acetic acid;

upstream raw materials:

2,4,6-triiodo-toluene

3-amino-2,4,6-triiodobenzoic acid

meta-aminobenzoic acid

Downstream raw materials:

2,4,6-triiodo-benzoyl chloride