2,4-Dimethylbenzoic acid

Base Information

• Chemical Name: 2,4-Dimethylbenzoic acid
• CAS No.: 611-01-8
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 29163900
• European Community (EC) Number: 210-246-2
• NSC Number: 407532
• UNII: 1QJD7P2UWB
• DSSTox Substance ID: DTXSID2060595
• Nikkaji Number: J13.865G
• Wikidata: Q27133446
• Metabolomics Workbench ID: 63519
• Mol file: 611-01-8.mol

Synonyms:2,4-dimethylbenzoic acid;2,4-dimethylbenzoic acid, sodium salt

Chemical Property of 2,4-Dimethylbenzoic acid

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0.00372mmHg at 25°C
• Melting Point: 123-127 °C
• Refractive Index: 1.5222 (estimate)
• Boiling Point: 268.8 °C at 760 mmHg
• PKA: pKa: 4.217(25°C)
• Flash Point: 131.3 °C
• PSA: 37.30000
• Density: 1.116 g/cm³
• LogP: 2.00160
• Storage Temp.: Store below +30°C.
• Solubility.: soluble in Methanol
• Water Solubility.: 0.16g/L(25 oC)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 154

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

2,4-Dimethylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: CC1=CC(=C(C=C1)C(=O)O)C
• Uses: 2,4-Dimethylbenzoic acid was used in capillary electrophoretic separation of α-, β-, γ- and δ-cyclodextrins.

Technology Process of 2,4-Dimethylbenzoic acid

There total 124 articles about 2,4-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: 95.0%

2,4-dimethylbenzaldehyde (15764-16-6) → 2,4-dimethyl-benzoic acid (611-01-8)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20 ℃; for 13h; Microwave irradiation;

DOI:10.1039/d1gc03165a

Reference yield: 66.0%

2,4-dimethylstyrene (2234-20-0) → 2,4-dimethyl-benzoic acid (611-01-8)

Guidance literature:

With tert.-butylhydroperoxide; In water; at 50 ℃; for 12h; Sealed tube; Green chemistry;

DOI:10.1039/d1cc01742j

Reference yield:

diethyl ether (60-29-7,927820-24-4) + methylammonium carbonate (15719-64-9,15719-76-3,97762-63-5) + (3-methylbenzyl)magnesium bromide (90531-94-5) → m-methylphenylacetic acid (621-36-3) + 3-methylbenzyl alcohol (587-03-1) + 2,4-dimethyl-benzoic acid (611-01-8)

Guidance literature:

DOI:10.1021/jo01149a029

upstream raw materials:

diethyl ether

methylammonium carbonate

(3-methylbenzyl)magnesium bromide

1,2,4-Trimethylbenzene

Downstream raw materials:

2,2',4,4'-tetramethylbenzophenone

2-(2,4-Dimethyl-phenyl)-3H-imidazo[4,5-c]pyridine

2,4-Dimethyl benzophenone

2-methylterephthalic acid

Refernces

• 1、 Ellis,Rae. "". . p. 152. Retrieved 1977.
• 2、 Upadhyay, Rahul,Rana, Rohit,Sood, Aakriti,Singh, Vikash,Kumar, Rahul,Srivastava, Vimal Chandra,Maurya, Sushil K.. "Heterogeneous vanadium-catalyzed oxidative cleavage of olefins for sustainable synthesis of carboxylic acids". supporting information. p. 5430 - 5433. Retrieved 2021/06/09.
• 3、 Chen, Lei,Chen, Yanjiao,Dai, Xuan,Peng, Xinhua,Wu, Tao,Zhang, Wenwei. "Carboxylation of sodium arylsulfinates with CO2over mesoporous K-Cu-20TiO2". . p. 772 - 776. Retrieved 2022/01/22.