2-(3,5-Dimethylphenoxy)acetic acid

Base Information

• Chemical Name: 2-(3,5-Dimethylphenoxy)acetic acid
• CAS No.: 5406-14-4
• Molecular Formula: C10H12 O3
• Molecular Weight: 180.203
• Hs Code.: 2918990090
• European Community (EC) Number: 226-462-5
• NSC Number: 5306
• UNII: LVN5RHE3B8
• DSSTox Substance ID: DTXSID60202381
• Nikkaji Number: J217.969E
• Wikidata: Q83075658
• ChEMBL ID: CHEMBL174571
• Mol file: 5406-14-4.mol

Synonyms:2-(3,5-dimethylphenoxy)acetic acid;5406-14-4;(3,5-dimethylphenoxy)acetic acid;3,5-Xylyloxyacetic acid;(3,5-Dimethyl-phenoxy)-acetic acid;3,5-DIMETHYLPHENOXYACETIC ACID;LVN5RHE3B8;AI3-16550;NSC-5306;EINECS 226-462-5;MFCD00021755;Acetic acid, (3,5-dimethylphenoxy)-;NSC5306;UNII-LVN5RHE3B8;(3,5-Xylyloxy)acetic acid;(3,5-xylyloxy)-acetic acid;CHEMBL174571;SCHEMBL1613109;DTXSID60202381;2-(3,5-dimethylphenoxy)aceticacid;NSC 5306;BBL008038;STK121224;2-(3,5-dimethylphenoxy) acetic acid;AKOS000103144;AM807283;VS-01795;BB 0217918;CS-0117184;FT-0678128;EN300-00070;A849080;AE-848/01262064;Z56869402

Chemical Property of 2-(3,5-Dimethylphenoxy)acetic acid

Chemical Property:

• Vapor Pressure: 0.000131mmHg at 25°C
• Boiling Point: 320.5°Cat760mmHg
• Flash Point: 126.8°C
• PSA: 46.53000
• Density: 1.146g/cm³
• LogP: 1.76680
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.078644241
• Heavy Atom Count: 13
• Complexity: 169

Purity/Quality:

98%min ^*data from raw suppliers

(3,5-Dimethylphenoxy)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(3,5-Dimethylphenoxy)acetic acid

There total 10 articles about 2-(3,5-Dimethylphenoxy)acetic 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%

chloroacetic acid (79-11-8) + 3,5-Dimethylphenol (108-68-9,50356-23-5) → 2-(3,5-dimethylphenoxy)acetic acid (5406-14-4)

Guidance literature:

With sodium hydroxide; Irradiation;

DOI:10.1080/00397919608003836

Reference yield: 88.0%

2-(3,5-dimethylphenoxy)ethanol (5960-05-4) → 2-(3,5-dimethylphenoxy)acetic acid (5406-14-4)

Guidance literature:

With Jones reagent; In acetone; at 0 ℃; for 1h;

DOI:10.1039/c4ob00649f

Reference yield: 80.0%

ethyl 2-(3,5-dimethylphenoxy)acetate (24242-74-8) → 2-(3,5-dimethylphenoxy)acetic acid (5406-14-4)

Guidance literature:

With hydrogenchloride; potassium hydroxide; In ethanol; water;

upstream raw materials:

sodium 3,5-dimethylphenolate

ethyl bromoacetate

chloroacetic acid

3,5-Dimethylphenol

Downstream raw materials:

Methyl 6-[2-(3,5-dimethylphenoxy)acetylamino]hexanoate

2-(4-(chlorosulfonyl)-3,5-dimethylphenoxy)acetic acid

4,6-dimethylbenzofuran-3(2H)-one

2-(3,5-dimethylphenoxy)acetic acid chloride

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、 Liu, Yajun,Park, Se Kyung,Xiao, Yan,Chae, Junghyun. "Copper(ii)-catalyzed C-O coupling of aryl bromides with aliphatic diols: Synthesis of ethers, phenols, and benzo-fused cyclic ethers". . p. 4747 - 4753. Retrieved 2014/06/24.