2,3,5-Trimethylbenzoic acid

Base Information

• Chemical Name: 2,3,5-Trimethylbenzoic acid
• CAS No.: 2437-66-3
• Molecular Formula: C10H12 O2
• Molecular Weight: 164.204
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID00947229
• Nikkaji Number: J12.877E
• Wikidata: Q82924979
• Mol file: 2437-66-3.mol

Synonyms:2,3,5-Trimethylbenzoic acid;2437-66-3;Benzoic acid,2,3,5-trimethyl-;Benzoic acid, 2,3,5-trimethyl-;2,3,5-Trimethyl-benzoic acid;SCHEMBL1259082;DTXSID00947229;CAA43766;STL280394;AKOS022126829;EN300-135724;Z1262510849

Chemical Property of 2,3,5-Trimethylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000746mmHg at 25°C
• Melting Point: 105.65°C (estimate)
• Refractive Index: 1.5198 (estimate)
• Boiling Point: 294.2°C at 760 mmHg
• PKA: 4.06±0.25(Predicted)
• Flash Point: 137.1°C
• PSA: 37.30000
• Density: 1.088g/cm³
• LogP: 2.31000
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 177

Purity/Quality:

γ-IsodurylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C(=O)O)C)C
• Uses: γ-Isodurylic Acid is an intermediate in the synthesis of Ketoprofen (K200800) related compounds.

Technology Process of 2,3,5-Trimethylbenzoic acid

There total 13 articles about 2,3,5-Trimethylbenzoic 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: 68.0%

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-2,3,5-trimethylbenzene (31053-99-3) → 2,3,5-trimethyl-benzoic acid (2437-66-3)

Guidance literature:

With magnesium; In diethyl ether; for 8h; autoclave;

DOI:10.1002/hlca.19900730105

Reference yield:

1,2,3,5-Tetramethylbenzene (527-53-7) + nitric acid (7697-37-2,78989-43-2) → mesitylenecarboxylic acid (480-63-7) + 3,4,5-trimethylbenzoic acid (1076-88-6) + 2,3,5-trimethyl-benzoic acid (2437-66-3)

Guidance literature:

im Einschlussrohr;

Reference yield:

1,2,3,5-Tetramethylbenzene (527-53-7) + nitric acid (7697-37-2,78989-43-2) → mesitylenecarboxylic acid (480-63-7) + 3,4,5-trimethylbenzoic acid (1076-88-6) + 2,3,5-trimethyl-benzoic acid (2437-66-3) + 2,3-dimethyl-terephthalic acid (13731-83-4)

Guidance literature:

im Einschlussrohr;

upstream raw materials:

1,2,3,5-Tetramethylbenzene

2,3,5-trimethylbenzaldehyde

carbon dioxide

1-bromo-2,3,5-trimethylbenzene

Downstream raw materials:

2,3,5-Trimethylbenzylnitrat

2,3,5-trimethylbenzonitrile

(2,3,5-trimethylphenyl)methyl alcohol

Refernces