5-Iodoisophthalic acid

Base Information

• Chemical Name: 5-Iodoisophthalic acid
• CAS No.: 51839-16-8
• Molecular Formula: C8H5 I O4
• Molecular Weight: 292.03
• Hs Code.: 2917399090
• European Community (EC) Number: 257-466-5
• DSSTox Substance ID: DTXSID3068675
• Nikkaji Number: J294.931H
• Wikidata: Q81995438
• Mol file: 51839-16-8.mol

Synonyms:5-Iodoisophthalic acid;51839-16-8;5-iodobenzene-1,3-dicarboxylic acid;EINECS 257-466-5;1,3-Benzenedicarboxylic acid, 5-iodo-;5-iodo-isophthalic acid;SCHEMBL1951073;YSZC1891;DTXSID3068675;QMDFYAWUWIIQFM-UHFFFAOYSA-;MFCD12913553;AKOS005215969;CS-0169459;E82127

Chemical Property of 5-Iodoisophthalic acid

Chemical Property:

• Vapor Pressure: 4.6E-10mmHg at 25°C
• Boiling Point: 481°Cat760mmHg
• PKA: 3.18±0.10(Predicted)
• Flash Point: 244.7°C
• PSA: 74.60000
• Density: 2.138g/cm³
• LogP: 1.68760
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 291.92326
• Heavy Atom Count: 13
• Complexity: 206

Purity/Quality:

99% ^*data from raw suppliers

5-Iodoisophthalicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(=O)O)I)C(=O)O

Technology Process of 5-Iodoisophthalic acid

There total 4 articles about 5-Iodoisophthalic 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: 96.0%

5-aminoisophthalic acid (99-31-0) → 5-iodoisophthalic acid (51839-16-8)

Guidance literature:

5-aminoisophthalic acid; With hydrogenchloride; sodium nitrite; In water; at 0 - 5 ℃; for 1h;

With potassium iodide; In water; at 0 - 20 ℃;

DOI:10.1016/j.jfluchem.2014.09.024

Reference yield: 85.0%

5-iodo-isophthalic acid dimethyl ester (51839-15-7) → 5-iodoisophthalic acid (51839-16-8)

Guidance literature:

With sodium hydroxide; In methanol; water; at 40 ℃; Schlenk technique; Glovebox; Inert atmosphere;

DOI:10.1021/acs.joc.0c01950

Reference yield: 85.0%

3,5-dimethylphenyl iodide (22445-41-6) → 5-iodoisophthalic acid (51839-16-8)

Guidance literature:

With potassium permanganate; In water; tert-butyl alcohol; at 100 ℃; for 21h;

DOI:10.1016/j.tet.2008.08.054

upstream raw materials:

5-aminoisophthalic acid

5-iodo-isophthalic acid dimethyl ester

3,5-dimethylphenyl iodide

dimethyl 5-aminoisophthalate

Downstream raw materials:

5-Jod-isophthalsaeure-di-isopropylester

3,5-dicarboxylic acid-1-benzoic acid methyl ester

Refernces

• 1、 Kang, Philjae,Mai, Hien Duy,Yoo, Hyojong. "Cage-like crystal packing through metallocavitands within a cobalt cluster-based supramolecular assembly". . p. 6660 - 6665. Retrieved 2018.
• 2、 Carichner, Aidan,Collet, Guillaume,Eliseeva, Svetlana V.,Kampf, Jeff W.,Lerondel, Stéphanie,Lutter, Jacob C.,Martini?, Ivana,Pecoraro, Vincent L.,Petoud, Stéphane,Schneider, Bernadette L.,Sobilo, Julien. "Iodinated Metallacrowns: Toward Combined Bimodal Near-Infrared and X-Ray Contrast Imaging Agents". supporting information. p. 1274 - 1277. Retrieved 2020/02/04.
• 3、 Zogota, Rimants,Kinena, Linda,Withers-Martinez, Chrislaine,Blackman, Michael J.,Bobrovs, Raitis,Pantelejevs, Teodors,Kanepe-Lapsa, Iveta,Ozola, Vita,Jaudzems, Kristaps,Suna, Edgars,Jirgensons, Aigars. "Peptidomimetic plasmepsin inhibitors with potent anti-malarial activity and selectivity against cathepsin D". supporting information. p. 344 - 352. Retrieved 2018/12/11.