Methyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanoate

Base Information

• Chemical Name: Methyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanoate
• CAS No.: 476429-18-2
• Molecular Formula: C₁₂H₁₃F₃O₂
• Molecular Weight: 246.229
• DSSTox Substance ID: DTXSID801216284
• Nikkaji Number: J1.824.147A
• Mol file: 476429-18-2.mol

Synonyms:Methyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanoate;476429-18-2;methyl 2-methyl-2-(4-(trifluoromethyl)phenyl)propanoate;SCHEMBL1625320;DTXSID801216284;BUA42918;BS-32472;Methyl2-methyl-2-[4-(trifluoromethyl)phenyl]propanoate;2-[4-(Trifluoromethyl)phenyl]isobutyric acid methyl ester;Methyl alpha,alpha-dimethyl-4-(trifluoromethyl)benzeneacetate

Chemical Property of Methyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanoate

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 246.08676414
• Heavy Atom Count: 17
• Complexity: 276

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C1=CC=C(C=C1)C(F)(F)F)C(=O)OC

Technology Process of Methyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanoate

There total 7 articles about Methyl 2-methyl-2-[4-(trifluoromethyl)phenyl]propanoate 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%

1-methoxy-2-methyl-1-trimethylsiloxy-1-propene (31469-15-5) + p-trifluoromethylphenyl bromide (402-43-7) → methyl 2-methyl-2-(4-(trifluoromethyl)phenyl)propanoate (476429-18-2)

Guidance literature:

With zinc(II) fluoride; tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 80 ℃; for 12h;

DOI:10.1021/ja036792p

Reference yield: 88.0%

Methyl isobutyrate (547-63-7,133320-07-7,67505-84-4) + 4-Iodobenzotrifluoride (455-13-0) → methyl 2-methyl-2-(4-(trifluoromethyl)phenyl)propanoate (476429-18-2)

Guidance literature:

Methyl isobutyrate; With 2,2,6,6-tetramethylpiperidinyl-lithium; In toluene; at 20 ℃; for 0.25h; Glovebox;

4-Iodobenzotrifluoride; With di-μ-iodobis(tri-t-butylphosphino)dipalladium(l); In toluene; at 20 ℃; chemoselective reaction; Glovebox;

DOI:10.1055/s-0037-1610087

Reference yield: 86.0%

Methyl isobutyrate (547-63-7,133320-07-7,67505-84-4) + p-trifluoromethylphenyl bromide (402-43-7) → methyl 2-methyl-2-(4-(trifluoromethyl)phenyl)propanoate (476429-18-2)

Guidance literature:

With tri-tert-butyl phosphine; lithium dicyclohexylamide; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In toluene; at 20 ℃; for 24h;

DOI:10.1021/ja027643u

upstream raw materials:

Methyl isobutyrate

p-trifluoromethylphenyl bromide

1-methoxy-2-methyl-1-trimethylsiloxy-1-propene

(4-trifluoromethylphenyl)acetic acid ethyl ester

Downstream raw materials:

2-methyl-2-(4-(trifluoromethyl)phenyl)propanoic acid

C₁₁H₁₀ClF₃O

diethyl 2-(2-methyl-2-(4-(trifluoromethyl)phenyl)propanoyl)malonate