2-Methyl-2-(4-nitrophenoxy)propanoic acid

Base Information

• Chemical Name: 2-Methyl-2-(4-nitrophenoxy)propanoic acid
• CAS No.: 17431-97-9
• Molecular Formula: C10H11NO5
• Molecular Weight: 225.198
• Hs Code.: 2918990090
• NSC Number: 34009
• DSSTox Substance ID: DTXSID80938498
• Wikidata: Q82914813
• Mol file: 17431-97-9.mol

Synonyms:2-methyl-2-(4-nitrophenoxy)propanoic acid;17431-97-9;AKOS B013937;MFCD03422282;NSC 34009;Propionic acid, 2-methyl-2-(p-nitrophenoxy)-;2-(4-NITROPHENOXY)-2-METHYLPROPANOIC ACID;Propanoic acid, 2-methyl-2-(4-nitrophenoxy)-;NSC34009;2-Methyl-2-(4-nitrophenoxy)-Propanoicacid;SCHEMBL4002337;DTXSID80938498;2-(4-nitrophenoxy)isobutyric acid;AB9845;BBL016201;NSC-34009;STK349155;AKOS000308676;AKOS015922422;VS-05207;2-(4-nitrophenoxy)-2-methylpropionic acid;CS-0215218;FT-0678478;A18314;EN300-228635

Chemical Property of 2-Methyl-2-(4-nitrophenoxy)propanoic acid

Chemical Property:

• Vapor Pressure: 6.34E-07mmHg at 25°C
• Boiling Point: 394.3°Cat760mmHg
• Flash Point: 192.3°C
• PSA: 92.35000
• Density: 1.328g/cm³
• LogP: 2.36000
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 225.06372245
• Heavy Atom Count: 16
• Complexity: 275

Purity/Quality:

98%min ^*data from raw suppliers

2-Methyl-2-(4-nitrophenoxy)propanoicacid ^*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=C(C=C1)[N+](=O)[O-]

Technology Process of 2-Methyl-2-(4-nitrophenoxy)propanoic acid

There total 10 articles about 2-Methyl-2-(4-nitrophenoxy)propanoic 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: 62.8%

ethyl 2-bromoisobutyrate (600-00-0) + 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) → 2-(4-nitrophenoxy)-2-methylpropanoic acid (17431-97-9)

Guidance literature:

ethyl 2-bromoisobutyrate; 4-nitro-phenol; With potassium carbonate; In acetonitrile; for 8h; Reflux;

With lithium hydroxide; In tetrahydrofuran; methanol; water; at 20 ℃; for 3h;

With hydrogenchloride; In tetrahydrofuran; methanol; water;

DOI:10.3390/ph15010102

Reference yield: 53.0%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 1,1,1-trichloro-2-methyl-2-propanol (57-15-8) → 2-(4-nitrophenoxy)-2-methylpropanoic acid (17431-97-9)

Guidance literature:

With sodium hydroxide; In acetone; for 16h; Ambient temperature;

Reference yield: 32.0%

2-(4-iodophenoxy)-2-methylpropanoic acid (37404-23-2) → 2-(4-nitrophenoxy)-2-methylpropanoic acid (17431-97-9) + 2-(4-iodo-2-nitrophenoxy)-2-methylpropanoic acid (124188-27-8)

Guidance literature:

With nitric acid; In acetic anhydride; at -60 ℃;

upstream raw materials:

ethyl 2‐methyl‐2‐(4‐nitrophenoxy)propanoate

4-nitro-phenol

acetone

2-(4-iodophenoxy)-2-methylpropanoic acid

Downstream raw materials:

ethyl 2‐methyl‐2‐(4‐nitrophenoxy)propanoate

ethyl 2-(4-aminophenoxy)-2-methylpropionate

2-hydroxy-4'-nitroisobutyranilide

2-(4-acetaminophenoxy)-2-methylpropionic acid

Refernces

• 1、 Almanza-Pérez, Julio Cesar,Chávez-Silva, Fabiola,Colin-Lozano, Blanca,Estrada-Soto, Samuel,Hidalgo-Figueroa, Sergio,Navarrete-Vazquez, Gabriel,Torres-Gomez, Héctor. "Synthesis, In Vitro, In Vivo and In Silico Antidiabetic Bioassays of 4-Nitro(thio)phenoxyisobutyric Acids Acting as Unexpected PPARγ Modulators: An In Combo Study". . . Retrieved 2022/01/24.
• 2、 Sommer,Wicks Jr.. "Potential antitumor agent dicyclohexylammonium 2-(4-N,N-bis(2-chloroethyl) amino)phenoxy)-2-methylpropionate.". . p. 436 - 437. Retrieved 2007/10/06.