3-Iodo-2-methylbenzoic acid

Base Information

• Chemical Name: 3-Iodo-2-methylbenzoic acid
• CAS No.: 133232-56-1
• Molecular Formula: C8H7IO2
• Molecular Weight: 262.047
• Hs Code.: 2916399090
• European Community (EC) Number: 630-220-8
• DSSTox Substance ID: DTXSID40370557
• Nikkaji Number: J1.245.206C
• Wikidata: Q72483894
• Mol file: 133232-56-1.mol

Synonyms:3-iodo-2-methylbenzoic acid;133232-56-1;Benzoic acid, 3-iodo-2-methyl-;MFCD00270112;3-iodo-2-methyl benzoic acid;3-iodo-2-methyl-benzoic Acid;3-Iodo-2-methylbenzoicacid;3-iodo-2-methybenzoic acid;2-Methyl-3-Iodobenzoic Acid;SCHEMBL594604;DTXSID40370557;XGNKIHYPOWUMKL-UHFFFAOYSA-N;CK2215;STL497496;AKOS012246407;PS-7356;AC-28636;SY017775;A2831;CS-0015727;FT-0645644;EN300-69175;Z1049043374

Chemical Property of 3-Iodo-2-methylbenzoic acid

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 3.03E-05mmHg at 25°C
• Melting Point: 124-126 °C
• Boiling Point: 341.8 °C at 760 mmHg
• PKA: 3.60±0.10(Predicted)
• Flash Point: 160.5 °C
• PSA: 37.30000
• Density: 1.867 g/cm³
• LogP: 2.29780
• Storage Temp.: 2-8°C(protect from light)
• 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:

98%,99%, ^*data from raw suppliers

3-Iodo-2-methylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC=C1I)C(=O)O

Technology Process of 3-Iodo-2-methylbenzoic acid

There total 7 articles about 3-Iodo-2-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: 92.0%

ortho-methylbenzoic acid (118-90-1) → 3-iodo-2-methylbenzoic acid (133232-56-1) + 5-iodo-2-methylbenzoic?acid (54811-38-0)

Guidance literature:

With hydrogen iodide; iodine; acetic anhydride; acetic acid; H-β-form zeolite; at 122 ℃; for 4h; Product distribution / selectivity;

Reference yield: 72.0%

3-amino-2-methylbenzoic acid (52130-17-3) → 3-iodo-2-methylbenzoic acid (133232-56-1)

Guidance literature:

3-amino-2-methylbenzoic acid; With sulfuric acid; sodium nitrite; In water; at 0 ℃; for 1h;

With sodium iodide; In water; at 0 - 23 ℃; for 12h;

DOI:10.1016/j.bmcl.2008.09.081

Reference yield: 38.0%

ortho-methylbenzoic acid (118-90-1) → 3-chloro-2-methylbenzoic acid (7499-08-3) + 5-chloro-2-methylbenzoic acid (7499-06-1) + 3-iodo-2-methylbenzoic acid (133232-56-1) + 5-iodo-2-methylbenzoic?acid (54811-38-0)

Guidance literature:

With sulfuric acid; Iodine monochloride; periodic acid; H-β zeolite; In water; acetic acid; at 90 ℃; for 5.66667h; Product distribution / selectivity;

upstream raw materials:

3-iodo-2-methylbenzonitrile

3-amino-2-methylbenzoic acid

2-methyl-3-nitrobenzic acid

2-methyl-3-amino-benzonitrile

Downstream raw materials:

3-iodo-2-methylbenzoic acid chloride

3-iodo-2-methylbenzyl methoxymethyl ether

[3-(3-Isopropyl-4-methyl-pent-4-enyl)-2-methyl-phenyl]-methanol

1-(3-Isopropyl-4-methyl-pent-4-enyl)-3-methoxymethoxymethyl-2-methyl-benzene

Refernces

• 1、 -. "METHOD FOR PRODUCING HALOGEN COMPOUND". Paragraph 0084; 0085; 0088; 0089; 0090; 0091; 0092; 0094. . Retrieved 2018/07/03.
• 2、 -. "AMIDE RESORCINOL COMPOUNDS". Page/Page column 41; 108. . Retrieved 2008/06/13.