2,3,5-Triiodobenzoic acid

Base Information

• Chemical Name: 2,3,5-Triiodobenzoic acid
• CAS No.: 88-82-4
• Molecular Formula: C7H3I3O2
• Molecular Weight: 499.813
• Hs Code.: Oral rat LD50: 813 mg/kg
• European Community (EC) Number: 201-859-6
• NSC Number: 2582
• UNII: H575A4059Q
• DSSTox Substance ID: DTXSID4041317
• Nikkaji Number: J3.907A
• Wikidata: Q27105007
• Metabolomics Workbench ID: 52710
• ChEMBL ID: CHEMBL115079
• Mol file: 88-82-4.mol

Synonyms:2,3,5-triiodobenzoic acid;2,3,5-triiodobenzoic acid, 14C-labeled;2,3,5-triiodobenzoic acid, ammonia salt;2,3,5-triiodobenzoic acid, potassium salt;2,3,5-triiodobenzoic acid, sodium salt;A 20812;A-20812;TIBA

Chemical Property of 2,3,5-Triiodobenzoic acid

Chemical Property:

• Appearance/Colour: beige powder
• Vapor Pressure: 3.92E-09mmHg at 25°C
• Melting Point: 220-222 °C
• Boiling Point: 456.7 °C at 760 mmHg
• PKA: 2.16±0.10(Predicted)
• Flash Point: 230 °C
• PSA: 37.30000
• Density: 2.971 g/cm³
• LogP: 3.19860
• Storage Temp.: −20°C
• Sensitive.: Light Sensitive
• Solubility.: methanol: soluble5%, hazy, orange to very deep orange (light)
• Water Solubility.: Insoluble in water.
• 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: 186

Purity/Quality:

≥98% ^*data from raw suppliers

2,3,5-Triiodobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 22-26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1C(=O)O)I)I)I
• Uses: 2,3,5-Triiodobenzoic Acid is a polar auxin transport inhibitor that inhibits and promotes endoreduplication in hypocotyls and cotyledons.

Technology Process of 2,3,5-Triiodobenzoic acid

There total 6 articles about 2,3,5-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-octylmethanesulfonate + 3-hydroxy-2,4,6-triiodo-benzoic acid ethyl ester (98589-35-6) → 2,3,5-triiodobenzoic acid (88-82-4)

Guidance literature:

With hydrogenchloride; potassium carbonate; In ethyl acetate; N,N-dimethyl-formamide;

Reference yield:

2-amino-3,5-diiodobenzoic acid (609-86-9) → 2,3,5-triiodobenzoic acid (88-82-4)

Guidance literature:

With potassium iodide; Diazotization;

Reference yield:

potassium anthranilate (37960-65-9) → 2,3,5-triiodobenzoic acid (88-82-4)

Guidance literature:

Multi-step reaction with 3 steps

1: water; iodine

2: diluted hydrochloric acid; iodine monochloride

3: potassium iodide / Diazotization

With hydrogenchloride; water; iodine; Iodine monochloride; potassium iodide;

upstream raw materials:

2-amino-3,5-diiodobenzoic acid

potassium anthranilate

anthranilic acid

2-amino-5-iodobenzoic acid

Downstream raw materials:

2-(2,3,5-triiodobenzoyloxy)-ethyl methacrylate

benzoic-2,3,5-d3 acid

2,3,5-Triiod-N-(2'-aminoethyl)-benzamid

1,4-diphenyl-1,3-butadiyne

Refernces

• 1、 -. "Boron-containing compound, its polymer, catalyst comprising the polymer and metallocene compound, and process for producing polyolefin". . . Retrieved 2008/06/13.
• 2、 -. "5,6-Dihydro-1,2,4,6-thiatriazin-5-one-1,1-dioxides". . . Retrieved 2008/06/13.