2,5-Dimethylphenoxyacetic Acid

Base Information

• Chemical Name: 2,5-Dimethylphenoxyacetic Acid
• CAS No.: 7356-41-4
• Molecular Formula: C10H12O3
• Molecular Weight: 180.203
• Hs Code.: 2918990090
• European Community (EC) Number: 230-887-1
• NSC Number: 62096,48915
• DSSTox Substance ID: DTXSID90223761
• Nikkaji Number: J212.355J
• Wikidata: Q83102255
• ChEMBL ID: CHEMBL174985
• Mol file: 7356-41-4.mol

Synonyms:2,5-Dimethylphenoxyacetic Acid;7356-41-4;2-(2,5-dimethylphenoxy)acetic acid;(2,5-dimethylphenoxy)acetic acid;2,5-Xylyloxyacetic acid;EINECS 230-887-1;MFCD00014356;AI3-16548;Acetic acid,2-(2,5-dimethylphenoxy)-;(2,5-xylyloxy)acetic acid;NCIOpen2_003692;CHEMBL174985;SCHEMBL3064143;DTXSID90223761;2-(2,5-dimethylphenoxy)aceticacid;NSC48915;NSC62096;BBL023636;NSC 48915;NSC 62096;NSC-48915;NSC-62096;STK054585;Acetic acid, (2,5-dimethylphenoxy)-;AKOS000104477;AS-40112;A9481;CS-0061225;FT-0604590;EN300-16908;AN-329/41081002;Z56820968;F3145-0490

Chemical Property of 2,5-Dimethylphenoxyacetic Acid

Chemical Property:

• Appearance/Colour: White to pink Solid
• Vapor Pressure: 0.00029mmHg at 25°C
• Melting Point: 114-116ºC
• Refractive Index: 1.533
• Boiling Point: 308.7 °C at 760 mmHg
• Flash Point: 121.1 ºC
• PSA: 46.53000
• Density: 1.146 g/cm³
• LogP: 1.76680
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.078644241
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

2,5-DIMETHYLPHENOXYACETIC ACID ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,5-Dimethylphenoxyacetic Acid

There total 6 articles about 2,5-Dimethylphenoxyacetic 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: 82.0%

2,5-Dimethylphenol (95-87-4) + chloroacetic acid (79-11-8) → 2,5-dimethylphenoxyacetic acid (7356-41-4)

Guidance literature:

With sodium hydroxide; In water; at 60 ℃; for 7h;

DOI:10.1016/j.tet.2005.08.015

Reference yield: 32.0%

2,5-Dimethylphenol (95-87-4) + isobutyl 2-bromoacetate (59956-48-8) → 2,5-dimethylphenoxyacetic acid (7356-41-4)

Guidance literature:

2,5-Dimethylphenol; isobutyl 2-bromoacetate; With potassium carbonate; In acetonitrile; at 82 ℃; for 12h; Sealed tube; Inert atmosphere;

With sodium hydroxide; In acetonitrile; at 100 ℃; for 24h; Sealed tube; Inert atmosphere;

DOI:10.1016/j.ejmech.2021.113729

Reference yield:

2,5-Dimethylphenol (95-87-4) + sodium monochloroacetic acid (3926-62-3) → 2,5-dimethylphenoxyacetic acid (7356-41-4)

Guidance literature:

With sodium hydroxide; In water; at 60 ℃; for 8h;

DOI:10.1016/j.tetlet.2004.01.073

upstream raw materials:

2,5-Dimethylphenol

chloroacetic acid

bromoacetic acid

sodium monochloroacetic acid

Downstream raw materials:

(2,5-dimethylphenoxy)acetic acid methyl ester

2-(2,5-Dimethyl-phenoxy)-1-{4-[2-(2,5-dimethyl-phenoxy)-acetyl]-piperazin-1-yl}-ethanone

2-(2,5-Dimethyl-phenoxy)-1-morpholin-4-yl-ethanone

Refernces

• 1、 Joshi, Shrinivas D.,More, Uttam A.,Koli, Deepshikha,Kulkarni, Manoj S.,Nadagouda, Mallikarjuna N.,Aminabhavi, Tejraj M.. "Synthesis, evaluation and in silico molecular modeling of pyrroyl-1,3,4-thiadiazole inhibitors of InhA". . p. 151 - 167. Retrieved 2015/03/30.
• 2、 Cruz, María Del Carmen,Tamariz, Joaquín. "Captodative olefins: Methyl 2-aryloxy-3-dimethyl-aminopropenoates and their application in a new synthesis of benzofurans". . p. 2377 - 2380. Retrieved 2007/10/03.