3-Iodobenzoic acid

Base Information

• Chemical Name: 3-Iodobenzoic acid
• CAS No.: 618-51-9
• Deprecated CAS: 2375204-47-8
• Molecular Formula: C7H5IO2
• Molecular Weight: 248.02
• Hs Code.: 29163990
• European Community (EC) Number: 210-555-2
• NSC Number: 74693
• UNII: Q4ZCP9G95X
• DSSTox Substance ID: DTXSID6060682
• Nikkaji Number: J96.173F
• Wikidata: Q18472702
• ChEMBL ID: CHEMBL67526
• Mol file: 618-51-9.mol

Synonyms:benzoic acid, 3-iodo-;Benzoic acid, m-iodo- (8CI);Benzoic acid, m-iodo-;m-Iodobenzoic acid;sodium 3-iodobenzoate;Sodium m-iodobenzoate;

Chemical Property of 3-Iodobenzoic acid

Chemical Property:

• Appearance/Colour: white to beige powder
• Vapor Pressure: 4.17E-05mmHg at 25°C
• Melting Point: 185-189 °C
• Boiling Point: 337.2 °C at 760 mmHg
• PKA: 3.8(at 25℃)
• Flash Point: 157.7 °C
• PSA: 37.30000
• Density: 1.999 g/cm³
• LogP: 1.98940
• Storage Temp.: Refrigerator
• Sensitive.: Light Sensitive
• Solubility.: Chloroform, Methanol
• Water Solubility.: Soluble in Chloroform and Methanol. Insoluble in water.
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 247.93343
• Heavy Atom Count: 10
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

3-Iodobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-24/25-37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)I)C(=O)O
• Description: 3-Iodobenzoic acid is added as UV absorbing background electrolyte in separation of uncharged cyclodextrins and their derivatives by capillary electrophoresis.3-Iodobenzoic acid was used in solid phase synthesis of γ-turn mimetic library.
• Uses: suzuki reaction 3-Iodobenzoic acid is used in solid phase synthesis of γ-turn mimetic library. It is used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff. 3-Iodobenzoic acid was used in solid phase synthesis of γ-turn mimetic library.

Technology Process of 3-Iodobenzoic acid

There total 46 articles about 3-Iodobenzoic 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: 95.0%

benzoic acid (65-85-0,8013-63-6) → 3-Iodobenzoic acid (618-51-9)

Guidance literature:

With sodium periodate; sulfuric acid; iodine; In acetic anhydride; acetic acid; at 20 ℃; for 4h;

DOI:10.1246/bcsj.73.951

Reference yield: 92.0%

carbon monoxide (201230-82-2) + 1,3-Diiodobenzene (626-00-6) → isophthalic acid (121-91-5) + 3-Iodobenzoic acid (618-51-9)

Guidance literature:

With potassium hydroxide; amphiphilic resin-supported phosphine-palladium; water; at 25 ℃; for 12h; under 760 Torr;

DOI:10.1021/jo990631f

Reference yield: 90.0%

m-bromobenzoic acid (585-76-2) → 3-Iodobenzoic acid (618-51-9)

Guidance literature:

m-bromobenzoic acid; With trans-N,N'-dimethyl-1,2-cyclohexyldiamine; 1,1,1,3,3,3-hexamethyl-disilazane; sodium iodide; copper(l) iodide; In 1,4-dioxane; at 110 ℃; for 23h;

With hydrogenchloride; water; In 1,4-dioxane; at 20 ℃;

upstream raw materials:

p-nitrobenzene iodide

cyanogen iodide

N,N'-bis(3-carboxy-phenyl)-triazene

ethanol

Downstream raw materials:

methyl 3-iodo-benzoate

3-iodobenzoic acid methyl ester

isophthalic acid

3-iodobenzoyl chloride

Refernces

• 1、 -. "Method for preparing iodo-benzoic acid (ester) by improving moral Michael reaction". . . Retrieved 2021/11/03.
• 2、 Harada, Yumi,Hayashi, Kazuhiko,Ichimaru, Yoshimi,Imai, Masanori,Kojima, Yuki,Maeda, Azusa,Nakayama, Kanae,Sugiura, Kirara. "Efficiency of lithium cations in hydrolysis reactions of esters in aqueous tetrahydrofuran". . p. 581 - 594. Retrieved 2021/06/06.