2-Methyl-2-phenoxypropanoic acid

Base Information

• Chemical Name: 2-Methyl-2-phenoxypropanoic acid
• CAS No.: 943-45-3
• Molecular Formula: C10H12O3
• Molecular Weight: 180.203
• Hs Code.: 2918990090
• European Community (EC) Number: 213-402-8
• NSC Number: 34010
• UNII: 6848ST447Q
• DSSTox Substance ID: DTXSID40241410
• Nikkaji Number: J298.547K
• Wikidata: Q27264212
• Mol file: 943-45-3.mol

Synonyms:2-phenoxy-2-methylpropionic acid;fibric acid;methyl-2-phenoxypropanoic acid;phenoxyisobutyric acid

Chemical Property of 2-Methyl-2-phenoxypropanoic acid

Chemical Property:

• Vapor Pressure: 0.00103mmHg at 25°C
• Melting Point: 98.0 to 102.0 °C
• Refractive Index: 1.525
• Boiling Point: 289.3 °C at 760 mmHg
• PKA: 3.26±0.10(Predicted)
• Flash Point: 111.7 °C
• PSA: 46.53000
• Density: 1.143g/cm³
• LogP: 1.92860
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• Water Solubility.: 1000g/L at 25℃
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.078644241
• Heavy Atom Count: 13
• Complexity: 181

Purity/Quality:

99.9% ^*data from raw suppliers

2-Methyl-2-phenoxypropanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C(=O)O)OC1=CC=CC=C1

Technology Process of 2-Methyl-2-phenoxypropanoic acid

There total 19 articles about 2-Methyl-2-phenoxypropanoic 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: 94.1%

ethyl 2-methyl-2-phenoxypropanoate (18672-04-3) → 2-methyl-2-phenoxypropionic acid (943-45-3)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 26 ℃; for 0.5h;

Reference yield: 83.0%

C12H15IO2 → 2,2-dimethylbenzofuran-3(2H)-one (16748-90-6) + 2-methyl-2-phenoxypropionic acid (943-45-3)

Guidance literature:

C₁₂H₁₅IO₂; With N¹,N¹,N¹²,N¹²-tetramethyl-7,8-dihydro-6H-dipyrido[1,2-a:2,1'-c][1,4]diazepine-2,12-diamine; In N,N-dimethyl-formamide; at 20 ℃; Inert atmosphere;

With potassium hydroxide; water; In methanol; at 50 ℃; for 12h;

DOI:10.1021/ol800134g

Reference yield: 83.0%

ethyl 2-(2-iodophenoxy)-2-methylpropanoate → 2,2-dimethylbenzofuran-3(2H)-one (16748-90-6) + 2-methyl-2-phenoxypropionic acid (943-45-3)

Guidance literature:

ethyl 2-(2-iodophenoxy)-2-methylpropanoate; With N¹,N¹,N¹²,N¹²-tetramethyl-7,8-dihydro-6H-dipyrido[1,2-a:2,1'-c][1,4]diazepine-2,12-diamine; In N,N-dimethyl-formamide; at 20 ℃; Inert atmosphere;

With potassium hydroxide; In methanol; water; at 50 ℃; for 12h; Inert atmosphere;

DOI:10.1039/c2ob25116g

upstream raw materials:

ethyl 2-methyl-2-phenoxypropanoate

tetrachloromethane

acetone

1,1,1-trichloro-2-methyl-2-propanol

Downstream raw materials:

2-Methyl-2-phenoxy-propionic acid 3-(4-chloro-phenoxy)-2-hydroxy-propyl ester

{Zn₅(2-methyl-2-phenoxypropionate)(H₂O)2}

Zn2(μ-3,5-dimethylpyrazole(-1H))2(3,5-dimethylpyrazole)2(2-methyl-2-phenoxypropionate)2

3-(2-hydroxy-phenyl)-acrylic acid ethyl ester

Refernces

• 1、 Sijbesma, Eline,Hallenbeck, Kenneth K.,Andrei, Sebastian A.,Rust, Reanne R.,Adriaans, Joris M. C.,Brunsveld, Luc,Arkin, Michelle R.,Ottmann, Christian. "Exploration of a 14-3-3 PPI Pocket by Covalent Fragments as Stabilizers". . p. 976 - 982. Retrieved 2021/05/27.
• 2、 -. "Thiazole-5-carboxamide compounds, and its preparation, and pharmaceutical composition and use thereof (by machine translation)". Paragraph 0215-0218. . Retrieved 2016/10/20.