4-Iodo-3-methylbenzoic acid

Base Information

• Chemical Name: 4-Iodo-3-methylbenzoic acid
• CAS No.: 52107-87-6
• Molecular Formula: C8H7IO2
• Molecular Weight: 262.047
• Hs Code.: 2916399090
• European Community (EC) Number: 674-185-7
• DSSTox Substance ID: DTXSID00363985
• Nikkaji Number: J1.663.145K
• Wikidata: Q82147746
• Mol file: 52107-87-6.mol

Synonyms:4-Iodo-3-methylbenzoic acid;52107-87-6;4-Iodo-3-MethylbenzoicAcid;3-methyl-4-iodobenzoic acid;4-iodo-3-methyl-benzoic acid;4-iodo-m-toluic acid;SCHEMBL498268;DTXSID00363985;AMY14641;MFCD00270113;STK681664;AKOS000149475;AC-7744;FS-3947;A7658;CS-0099438;FT-0658138;EN300-68161;J-515557;Z239685242

Chemical Property of 4-Iodo-3-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 8.05E-05mmHg at 25°C
• Melting Point: 223-225 °C
• Refractive Index: 1.645
• Boiling Point: 327.7 °C at 760 mmHg
• PKA: 4.09±0.10(Predicted)
• Flash Point: 152 °C
• PSA: 37.30000
• Density: 1.868 g/cm³
• LogP: 2.29780
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 261.94908
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

99.0%, High purity. ^*data from raw suppliers

4-Iodo-3-methylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C(=O)O)I

Technology Process of 4-Iodo-3-methylbenzoic acid

There total 8 articles about 4-Iodo-3-methylbenzoic 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: 45.0%

4-amino 3-methylbenzoic acid (2486-70-6) → 4-iodo-3-methylbenzoic acid (52107-87-6)

Guidance literature:

4-amino 3-methylbenzoic acid; With sulfuric acid; sodium nitrite; In water; at 0 - 5 ℃;

With potassium iodide; In water; at 5 ℃; Reflux;

DOI:10.1021/om100608x

Reference yield:

4-amino 3-methylbenzoic acid (2486-70-6) + copper(I) iodide (7681-65-4) → 4-iodo-3-methylbenzoic acid (52107-87-6)

Guidance literature:

With potassium iodide; sulfuric acid; sodium sulfite; sodium nitrite; In water; ethyl acetate;

Reference yield:

1-(4-iodo-3-methyl-phenyl)-ethanone (52107-80-9) → 4-iodo-3-methylbenzoic acid (52107-87-6)

Guidance literature:

With 1,4-dioxane; sodium hydroxide; sodium hypobromide;

DOI:10.1246/bcsj.32.1130

upstream raw materials:

1-(4-iodo-3-methyl-phenyl)-ethanone

4-ethyl-1-iodo-2-methyl-benzene

1-iodo-2,4-dimethylbenzene

nitric acid

Downstream raw materials:

4-iodo-isophthalic acid

4-iodo-3-methyl-benzoyl chloride

tert-butyl 4-iodo-3-methyl-benzoate

methyl 4-iodo-3-methylbenzoate

Refernces

• 1、 -. "RXR-agonist polycyclic aromatic compounds, pharmaceutical/cosmetic compositions comprising said compound and uses thereof". . . Retrieved 2008/06/13.
• 2、 -. "Polycyclic aromatic compounds and pharmaceutical/cosmetic compositions comprised thereof". . . Retrieved 2008/06/13.