5-Iodo-2-methylbenzoic acid

Base Information

• Chemical Name: 5-Iodo-2-methylbenzoic acid
• CAS No.: 54811-38-0
• Molecular Formula: C8H7IO2
• Molecular Weight: 262.047
• Hs Code.: 2916399090
• European Community (EC) Number: 611-200-8
• DSSTox Substance ID: DTXSID40347446
• Nikkaji Number: J1.245.209H
• Wikidata: Q72483899
• Mol file: 54811-38-0.mol

Synonyms:5-Iodo-2-methylbenzoic acid;54811-38-0;5-Iodo-2-Methyl Benzoic Acid;2-Methyl-5-Iodobenzoic acid;5-Iodo-2-methylbenzoicacid;Benzoic acid, 5-iodo-2-methyl-;MFCD01570258;EC 611-200-8;5-Iodo-o-toluic Acid;5-lodo-2-methylbenzoic acid;SCHEMBL1320693;5-Iodo-2-methylbenzoic acid #;DTXSID40347446;Benzoic acid, 3-iodo-6-methyl-;BCP08718;CS-D1105;AKOS005146256;AC-1065;DS-0278;SY021476;A7965;AM20040694;FT-0647685;I0916;EN300-107760;J-517636;Z1269149718

Chemical Property of 5-Iodo-2-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 3.53E-05mmHg at 25°C
• Melting Point: 179.0 to 183.0 °C
• Refractive Index: 1.645
• Boiling Point: 339.6 °C at 760 mmHg
• PKA: 3.52±0.25(Predicted)
• Flash Point: 159.2 °C
• PSA: 37.30000
• Density: 1.867 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% ^*data from raw suppliers

5-Iodo-2-methylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)I)C(=O)O
• Uses: 5-Iodo-2-methylbenzoic acid

Technology Process of 5-Iodo-2-methylbenzoic acid

There total 11 articles about 5-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: 94.5%

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

Guidance literature:

With ammonium cerium (IV) nitrate; sulfuric acid; iodine; acetic acid; at 40 ℃; Temperature; Reagent/catalyst;

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: 90.0%

5-amino-2-methylbenzoic acid (2840-04-2) → 5-iodo-2-methylbenzoic?acid (54811-38-0)

Guidance literature:

5-amino-2-methylbenzoic acid; With hydrogenchloride; sodium nitrite; In water; at 0 - 30 ℃; for 1h;

With potassium iodide; In water; at 0 - 25 ℃; for 2h;

upstream raw materials:

ortho-methylbenzoic acid

5-amino-2-methylbenzoic acid

potassium iodide

2-bromo-4-nitrotoluene

Downstream raw materials:

C₂₀H₁₈INO

5-iodo-2-methylbenzoyl?chloride

C₁₁H₁₄IN

C₁₁H₁₂IN

Refernces

• 1、 -. "Synthesis method of 2-methyl-5-iodobenzoic acid". Paragraph 0054-0098. . Retrieved 2018/03/28.
• 2、 -. "METHOD FOR PRODUCING HALOGEN COMPOUND". Paragraph 0084; 0085; 0088; 0089; 0090; 0091; 0092; 0094. . Retrieved 2018/07/03.