2-Iodo-3,4-dimethylbenzoic acid

Base Information

• Chemical Name: 2-Iodo-3,4-dimethylbenzoic acid
• CAS No.: 129833-31-4
• Molecular Formula: C9H9IO2
• Molecular Weight: 276.074
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID80458449
• Wikidata: Q72483567
• Mol file: 129833-31-4.mol

Synonyms:2-IODO-3,4-DIMETHYLBENZOIC ACID;129833-31-4;3,4-Dimethyl-2-iodobenzoic acid;Benzoic acid, 2-iodo-3,4-dimethyl-;2-Iodo-3,4-dimethylbenzoicacid;SCHEMBL2898402;DTXSID80458449;IWMDAMFUDTUSOD-UHFFFAOYSA-N;MFCD14666470;AKOS015890559;AC-24560;DS-16495;CS-0130485;FT-0705677

Chemical Property of 2-Iodo-3,4-dimethylbenzoic acid

Chemical Property:

• Melting Point: 137-138 °C
• Boiling Point: 350.2 °C at 760 mmHg
• Flash Point: 165.6 °C
• PSA: 37.30000
• Density: 1.763 g/cm³
• LogP: 2.60620
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 275.96473
• Heavy Atom Count: 12
• Complexity: 181

Purity/Quality:

98%min ^*data from raw suppliers

3,4-Dimethyl-2-iodobenzoic acid 97% ^*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)C(=O)O)I)C

Technology Process of 2-Iodo-3,4-dimethylbenzoic acid

There total 5 articles about 2-Iodo-3,4-dimethylbenzoic 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:

2-amino-3,4-dimethylbenzoic acid (50419-58-4) → 3,4-dimethyl-2-iodobenzoic acid (129833-31-4)

Guidance literature:

With sulfuric acid; potassium iodide; sodium nitrite; Yield given. Multistep reaction; 1.) water, 10 deg C, 2.) 100 deg C;

DOI:10.1021/jm00105a034

Reference yield:

2,3-Dimethylaniline (87-59-2) → 3,4-dimethyl-2-iodobenzoic acid (129833-31-4)

Guidance literature:

Multi-step reaction with 4 steps

1: Na₂SO₄, hydroxylamine sulfate, concd. HCl / H₂O

2: 65 percent / CH₃SO₃H / 70 - 80 °C

3: 65 percent / KOH, KCl, 27percent H₂O₂ / 20 °C

4: 1.) concd. H₂SO₄, NaNO₂, 2.) KI / 1.) water, 10 deg C, 2.) 100 deg C

With hydrogenchloride; potassium hydroxide; methanesulfonic acid; sulfuric acid; potassium chloride; dihydrogen peroxide; hydroxylamine sulfate; sodium sulfate; potassium iodide; sodium nitrite; In water;

DOI:10.1021/jm00105a034

Reference yield:

3,4-dimethylbenzoic acid (619-04-5) → 3,4-dimethyl-2-iodobenzoic acid (129833-31-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: fuming HNO₃ / 10 h / 0 °C

1.2: H₂ / Pd-C / methanol / 10 h / 2844.31 Torr

2.1: H₂SO₄; NaNO₂ / H₂O / 0.25 h / 0 - 2 °C

2.2: KI / H₂O / 0 - 75 °C

With sulfuric acid; nitric acid; sodium nitrite; In water;

DOI:10.1016/S0223-5234(02)01406-X

upstream raw materials:

2-amino-3,4-dimethylbenzoic acid

3,4-dimethylbenzoic acid

6,7-dimethylisatin

2,3-dimethyl-α-isonitrosoacetanilide

Downstream raw materials:

3,4-dimethyl-9-acridone

2-<2-(carboxymethyl)phenoxy>-3,4-dimethylbenzoic acid

vadimezan

Refernces

• 1、 Atwell, Graham J,Yang, Shangjin,Denny, William A. "An improved synthesis of 5,6-dimethylxanthenone-4-acetic acid (DMXAA)". . p. 825 - 828. Retrieved 2007/10/03.