3,5-Dimethylphenylacetic acid

Base Information

• Chemical Name: 3,5-Dimethylphenylacetic acid
• CAS No.: 42288-46-0
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 2916399090
• European Community (EC) Number: 670-261-9
• DSSTox Substance ID: DTXSID70406313
• Nikkaji Number: J3.403.671C
• Wikidata: Q72471197
• Mol file: 42288-46-0.mol

Synonyms:3,5-DIMETHYLPHENYLACETIC ACID;42288-46-0;2-(3,5-dimethylphenyl)acetic acid;(3,5-dimethylphenyl)acetic acid;MFCD00082776;(3,5-XYLYL)ACETIC ACID;SCHEMBL593771;3,5-Dimethylbenzeneacetic acid;YSZC2260;3,5-Dimethylphenyl Acetic Acid;DTXSID70406313;(3,5-dimethyl-phenyl)-acetic acid;CK2071;STK661461;AKOS000274304;AB03133;CS-W016090;AS-45863;BP-12636;3,5-dimethylphenylacetic acid, AldrichCPR;FT-0614700;3-(5-Thiophen-2-yl-furan-2-yl)-propionicacid;EN300-119864;AE-562/43359417;F1983-0024;Z274447882

Chemical Property of 3,5-Dimethylphenylacetic acid

Chemical Property:

• Appearance/Colour: white to light beige crystalline powder
• Vapor Pressure: 0.000921mmHg at 25°C
• Melting Point: 98-102 °C
• Boiling Point: 291 °C at 760 mmHg
• PKA: 4.31±0.10(Predicted)
• Flash Point: 188.1 °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: 155

Purity/Quality:

99% ^*data from raw suppliers

3,5-DimethylphenylaceticAcid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)CC(=O)O)C
• Uses: It is an active pharmaceutical intermediate.

Technology Process of 3,5-Dimethylphenylacetic acid

There total 20 articles about 3,5-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: 99.0%

carbon dioxide (124-38-9,18923-20-1) + 1,3-dimethyl-5-[(phenylsulfonyl)methyl]benzene (91110-69-9) → (3,5-dimethylphenyl)acetic acid (42288-46-0)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; In N,N-dimethyl-formamide; at 30 ℃; for 6h; Electrolysis;

DOI:10.1021/acs.joc.1c01261

Reference yield: 96.0%

ethyl 2-(3,5-dimethylphenyl)acetate (105337-18-6) → (3,5-dimethylphenyl)acetic acid (42288-46-0)

Guidance literature:

With water; sodium hydroxide; In 1,4-dioxane; at 60 ℃; for 2h; pH=10 - 14;

Reference yield: 83.0%

carbon monoxide (201230-82-2) + 3,5-dimethylbenzyl chloride (2745-54-2) → (3,5-dimethylphenyl)acetic acid (42288-46-0)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; tetraethylammonium chloride; sodium hydroxide; In 5,5-dimethyl-1,3-cyclohexadiene; at 80 ℃; for 20h; under 11251.1 Torr; regioselective reaction; Autoclave;

DOI:10.1177/1747519819876202

upstream raw materials:

1-bromomethyl-3,5-dimethylbenzene

(3,5-dimethyl-phenyl)-acetic acid amide

(3,5-dimethyl-cyclohex-2-enyliden)-acetic acid

KCH₂C₆H₃Me₂

Downstream raw materials:

3,5-dimethylphenylacetyl chloride

ethyl 2-(3,5-dimethylphenyl)acetate

(E)-4-(3,5-dimethylstyryl)phenol

4-[2-(3,5-dimethyl-phenyl)-ethyl]-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbaldehyde

Refernces

• 1、 Ishida, Naoki,Masuda, Yusuke,Imamura, Yuuya,Yamazaki, Katsushi,Murakami, Masahiro. "Carboxylation of benzylic and aliphatic C-H bonds with CO2 induced by light/ketone/nickel". supporting information. p. 19611 - 19615. Retrieved 2019/12/24.
• 2、 -. "PROCESS FOR SYNTHESIZING PHENYLACETIC ACID BY CARBONYLATION OF TOLUENE". . . Retrieved 2013/11/19.