2,5-Dimethylbenzoic acid

Base Information

• Chemical Name: 2,5-Dimethylbenzoic acid
• CAS No.: 610-72-0
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 29163990
• European Community (EC) Number: 210-235-2
• UNII: RKE5PMK0H6
• DSSTox Substance ID: DTXSID2060591
• Nikkaji Number: J99.992J
• Wikidata: Q27133470
• Metabolomics Workbench ID: 63531
• Mol file: 610-72-0.mol

Synonyms:2,5-DIMETHYLBENZOIC ACID;610-72-0;Benzoic acid, 2,5-dimethyl-;Isoxylic acid;2,5-Dimethyl benzoic acid;2,5-DiMethyl-Benzoic Acid;2-Carboxy-1,4-dimethylbenzene;UNII-RKE5PMK0H6;MFCD00002482;RKE5PMK0H6;2,5-dimethylbenzenecarboxylic acid;EINECS 210-235-2;2,5-Dimethylbenzoicacid;p-Xylylic acid;p-Xylene-2-carboxylic Acid;2.5-dimethylbenzoic acid;SCHEMBL223101;2,5-dimethylbenzoic acid (en);DTXSID2060591;CHEBI:64825;2,5-Dimethylbenzoic acid, 95%;HMS1767P14;CK2188;STL169576;AKOS000119551;AC-3055;CS-W018147;FS-2352;SY003687;AM20050120;D1433;FT-0610460;EN300-18586;AE-562/43387288;W-105202;Q27133470;Z85921039;F2182-0128;2,5-Dimethylbenzoic acid, Vetec(TM) reagent grade, 97%

Chemical Property of 2,5-Dimethylbenzoic acid

Chemical Property:

• Appearance/Colour: white to off-white crystalline powder
• Vapor Pressure: 0.00266mmHg at 25°C
• Melting Point: 131-135 ºC
• Refractive Index: 1.5188 (estimate)
• Boiling Point: 274.2 °C at 760 mmHg
• PKA: pKa: 3.990(25°C)
• Flash Point: 126.7 °C
• PSA: 37.30000
• Density: 1.116 g/cm³
• LogP: 2.00160
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Solubility - Very faint turbidity with Methanol.
• Water Solubility.: 0.18g/L(25 oC)
• XLogP3: 2.2
• 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:

98%,99%, ^*data from raw suppliers

2,5-Dimethylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-22
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C)C(=O)O
• Uses: 2,5-Dimethylbenzoic acid was used in the synthesis of new derivatives of [24]paracyclophane. It was used as starting reagent in the synthesis of methyl 2,5-dimethylbenzoate.

Technology Process of 2,5-Dimethylbenzoic acid

There total 70 articles about 2,5-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: 91.0%

2,5-dimethylbenzyl alcohol (53957-33-8) → 2,5-dimethylbenzoic acid (610-72-0)

Guidance literature:

With sodium tetrahydroborate; 1% Pd/C; water; potassium hydroxide; In methanol; at 20 ℃; for 14h; In air;

DOI:10.1055/s-0029-1217115

Reference yield: 85.0%

carbon dioxide (124-38-9,18923-20-1) + para-xylene (106-42-3) → 2,5-dimethylbenzoic acid (610-72-0) + 2,4-dimethyl-benzoic acid (611-01-8)

Guidance literature:

With aluminium trichloride; aluminium; at 40 ℃; for 18h; under 42753.4 Torr;

DOI:10.1021/ja020787o

Reference yield: 80.0%

formic acid (64-18-6) + para-xylene (106-42-3) → 2,5-dimethylbenzoic acid (610-72-0)

Guidance literature:

With dipotassium peroxodisulfate; (4-CH₃O-C₆H₄-N-CH₂)2PO₃SCF₃; palladium(II) trifluoroacetate; In trifluoroacetic acid; at 30 ℃; for 48h;

DOI:10.1016/j.tetlet.2004.12.027

upstream raw materials:

phosgene

4-tolylmagnesium chloride

diethyl ether

methylammonium carbonate

Downstream raw materials:

1-(2,5-dimethylphenyl)-1-ethanone

4-methyl isophthalic acid

methyl 2,5-dimethylbenzoate

2,5-Dimethylphenol

Refernces

• 1、 Lv, Weiwei,Wen, Si,Liu, Jing,Cheng, Guolin. "Palladium-Catalyzed ortho-C-H Methylation of Benzoic Acids". . p. 9786 - 9791. Retrieved 2019/08/26.
• 2、 -. "Ionic liquid, preparation method and application". Paragraph 0240; 0241; 0242; 0243; 0244. . Retrieved 2018/03/28.