2,4,5-Trimethylbenzoic acid

Base Information

• Chemical Name: 2,4,5-Trimethylbenzoic acid
• CAS No.: 528-90-5
• Molecular Formula: C10H12 O2
• Molecular Weight: 164.204
• Hs Code.: 29163990
• European Community (EC) Number: 672-660-3
• NSC Number: 147400
• DSSTox Substance ID: DTXSID2074293
• Nikkaji Number: J6.678H
• Wikidata: Q72513933
• Mol file: 528-90-5.mol

Synonyms:2,4,5-TRIMETHYLBENZOIC ACID;528-90-5;Durylic acid;Benzoic acid, 2,4,5-trimethyl-;NSC 147400;BRN 2084752;MFCD00075863;4-09-00-01862 (Beilstein Handbook Reference);2,5-Trimethylbenzoic acid;Benzoic acid,4,5-trimethyl-;SCHEMBL238021;2,4,5-Trimethyl benzoic acid;2,4,5-trimethyl-benzoic acid;DTXSID2074293;NSC147400;TD1161;2,4,5-Trimethylbenzoic acid, 97%;2,4,5-TRIMETHYL BEZOIC ACID;AKOS000298653;AM82985;NSC-147400;AS-54703;LS-38536;CS-0153300;FT-0632307;T2469;EN300-133620;A829297;AE-562/40207842;Z1255438674

Chemical Property of 2,4,5-Trimethylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000402mmHg at 25°C
• Melting Point: 150-153 ºC
• Refractive Index: 1.5198 (estimate)
• Boiling Point: 303.7°Cat760mmHg
• PKA: 4.24±0.25(Predicted)
• Flash Point: 140.8°C
• PSA: 37.30000
• Density: 1.088g/cm³
• LogP: 2.31000
• Storage Temp.: Sealed in dry,Room Temperature
• 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:

99% ^*data from raw suppliers

2,4,5-Trimethylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C)C(=O)O)C

Technology Process of 2,4,5-Trimethylbenzoic acid

There total 35 articles about 2,4,5-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: 93.0%

1,2,4,5-tetramethylbenzene (95-93-2) → 2,4,5-trimethylbenzoic acid (528-90-5)

Guidance literature:

With N-hydroxyphthalimide; oxygen; cobalt(II) acetate; In acetic acid; at 25 ℃; for 12h; under 760 Torr;

DOI:10.1021/jo9708147

Reference yield: 80.0%

C10H16O2 → 2,4,5-trimethylbenzoic acid (528-90-5)

Guidance literature:

With sulfuric acid; at 100 ℃; for 0.666667h;

DOI:10.1039/c3ra46670a

Reference yield: 71.0%

1,2,4,5-tetramethylbenzene (95-93-2) → dinitrodurene (5465-13-4) + 2,3,5,6-tetramethylnitrobenzene (3463-36-3) + 2,4,5-trimethylbenzoic acid (528-90-5)

Guidance literature:

With Nitrogen dioxide; In various solvent(s); at 20 ℃; for 0.5h; Title compound not separated from byproducts; in the dark;

DOI:10.3891/acta.chem.scand.50-0991

upstream raw materials:

1,2,4,5-tetramethylbenzene

2,4,5-trimethylacetophenone

2,4,5-trimethylbenzamide

(2,4,5-trimethyl-phenyl)-acetone

Downstream raw materials:

1,2,4,5-benzenetetracarboxylic acid

2,4,5-trimethylbenzoic acid methyl ester

2-[2-[3-Methylphenyl]ethyl]-4,5-dimethylbenzoic acid

9-(2,4,5-Trimethyl-benzoyl)-phenanthren

Refernces

• 1、 -. "Preparation method for o-tolylacetic acid aryl formic acid derivative". Paragraph 0064-0067. . Retrieved 2019/07/16.
• 2、 Wang, Fei,Tong, Zhaohui. "Dehydro-aromatization of cyclohexene-carboxylic acids by sulfuric acid: Critical route for bio-based terephthalic acid synthesis". . p. 6314 - 6317. Retrieved 2014/01/23.