2,5-Dimethylphenylacetic acid

Base Information

• Chemical Name: 2,5-Dimethylphenylacetic acid
• CAS No.: 13612-34-5
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 29163990
• European Community (EC) Number: 237-097-6
• UNII: 263EN9T9PC
• DSSTox Substance ID: DTXSID60159669
• Nikkaji Number: J277.957I
• Wikidata: Q72471191
• Mol file: 13612-34-5.mol

Synonyms:2,5-DIMETHYLPHENYLACETIC ACID;13612-34-5;2-(2,5-dimethylphenyl)acetic acid;2,5-Xylylacetic acid;(2,5-dimethylphenyl)acetic acid;Benzeneacetic acid, 2,5-dimethyl-;2,5-dimethylbenzeneacetic acid;MFCD00014369;263EN9T9PC;EINECS 237-097-6;2,5-Dimethylphenyl acetic acid;UNII-263EN9T9PC;2.5-Dimethylphenylessigsaure;SCHEMBL37138;AMY2952;DTXSID60159669;BCP29307;(2,5-Dimethyl-phenyl)-acetic acid;BBL020443;CK2073;STK893160;2-(2,5-dimethyl-phenyl)-acetic acid;AKOS000295882;CS-W016088;FS-3147;SY020969;BB 0248968;D3779;FT-0610473;(2,5-Dimethylphenyl)acetic acid, AldrichCPR;EN300-64150;Q-102066;Z234894443

Chemical Property of 2,5-Dimethylphenylacetic acid

Chemical Property:

• Appearance/Colour: light beige crystalline powder
• Vapor Pressure: 0.000789mmHg at 25°C
• Melting Point: 128-130 °C
• Boiling Point: 293.4 °C at 760 mmHg
• PKA: 4.31±0.10(Predicted)
• Flash Point: 190.5 °C
• PSA: 37.30000
• Density: 1.098 g/cm³
• LogP: 1.93050
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

99% ^*data from raw suppliers

2,5-Dimethylphenylacetic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C)CC(=O)O

Technology Process of 2,5-Dimethylphenylacetic acid

There total 25 articles about 2,5-Dimethylphenylacetic 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: 97.65%

2-(2,5-dimethylphenyl)ethan-1-ol (6972-51-6) → 2-(2,5-dimethylphenyl)acetic acid (13612-34-5)

Guidance literature:

2-(2,5-dimethylphenyl)ethan-1-ol; With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; In ethyl acetate; at 5 - 20 ℃; for 1h;

With hydrogenchloride; sodium chlorite; In water; at 27 - 33 ℃; for 3.5h; pH=5; Temperature;

Reference yield: 93.7%

2-chloromethyl-5,5-dimethyl-2-(2,5-dimethylphenyl)-[1,3]dioxan + sodium acetate (127-09-3) → 2-(2,5-dimethylphenyl)acetic acid (13612-34-5)

Guidance literature:

2-chloromethyl-5,5-dimethyl-2-(2,5-dimethylphenyl)-[1,3]dioxan; sodium acetate; In ethylene glycol; at 180 - 185 ℃; for 5h;

With sodium hydroxide; water; In ethylene glycol; at 90 - 105 ℃; for 1h;

With hydrogenchloride; In dichloromethane; water; pH=1; Product distribution / selectivity;

Reference yield: 92.38%

carbon dioxide (124-38-9,18923-20-1) + 2,5-dimethylbenzyl bromide (50837-53-1) → 2-(2,5-dimethylphenyl)acetic acid (13612-34-5)

Guidance literature:

2,5-dimethylbenzyl bromide; With iodine; magnesium; In diethyl ether; at 30 ℃; for 2.1h; Inert atmosphere;

carbon dioxide; In diethyl ether; at 20 ℃; for 1h; Temperature;

upstream raw materials:

(2,5-dimethylphenyl)acetonitrile

3,6-dimethyl-cyclohepta-1,3,6-trienecarboxylic acid

(2,5-dimethyl-phenyl)-acetic acid amide

carbon dioxide

Downstream raw materials:

4-[(E)-2-(2,5-Dimethyl-phenyl)-vinyl]-2,6-dimethyl-phenol

dimethyl 2-(2,5-dimethylphenyl)malonate

2-{1-[2-(2,5-dimethyl-phenyl)-acetyl]-piperidin-4-yl}-thiazole-4-carboxylic acid ethyl ester

N-(2-{1-[2-(2,5-dimethyl-phenyl)-acetyl]-piperidin-4-yl}-thiazol-4-yl)-2-phenyl-propionamide

Refernces

• 1、 -. "Method for preparing 2,5-dimethyl phenylacetic acid". Paragraph 0031-0333. . Retrieved 2019/10/17.
• 2、 Yang, Jie,Zhang, Pingping,Hu, Yuheng,Liu, Teng,Sun, Jie,Wang, Xiaojing. "Synthesis and biological evaluation of 3-arylcoumarins as potential anti-Alzheimer's disease agents". . p. 651 - 656. Retrieved 2019/02/19.