2-Methyl-4-(trifluoromethoxy)phenylacetic acid

Base Information

• Chemical Name: 2-Methyl-4-(trifluoromethoxy)phenylacetic acid
• CAS No.: 886763-11-7
• Molecular Formula: C₁₀H₉F₃O₃
• Molecular Weight: 234.175
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID601241574
• Mol file: 886763-11-7.mol

Synonyms:2-methyl-4-(trifluoromethoxy)phenylacetic acid;886763-11-7;2-[2-methyl-4-(trifluoromethoxy)phenyl]acetic Acid;2-(2-Methyl-4-(trifluoromethoxy)phenyl)acetic acid;[2-methyl-4-(trifluoromethoxy)phenyl]acetic acid;SCHEMBL23241559;QAPHQXYMFGNMCK-UHFFFAOYSA-N;DTXSID601241574;MFCD07368720;PS-11178;CS-0088071;2-methyl-4-(trifluoromethoxy)phenylaceticacid;2-Methyl-4-(trifluoromethoxy)benzeneacetic acid

Chemical Property of 2-Methyl-4-(trifluoromethoxy)phenylacetic acid

Chemical Property:

• PSA: 46.53000
• LogP: 2.52070
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 234.05037863
• Heavy Atom Count: 16
• Complexity: 252

Purity/Quality:

99% ^*data from raw suppliers

2-Methyl-4-(trifluoromethoxy)phenylacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Methyl-4-(trifluoromethoxy)phenylacetic acid

There total 2 articles about 2-Methyl-4-(trifluoromethoxy)phenylacetic 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: 85.0%

tert-butyl 2-(2-methyl-4-(trifluoromethoxy)phenyl)acetate → 2-(2-methyl-4-(trifluoromethoxy)phenyl)acetic acid (886763-11-7)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 25 ℃; for 3h;

DOI:10.1021/acs.jmedchem.5b00066

Reference yield:

1-bromo-2-methyl-4-(trifluoromethoxy)benzene (261951-96-6) → 2-(2-methyl-4-(trifluoromethoxy)phenyl)acetic acid (886763-11-7)

Guidance literature:

Multi-step reaction with 2 steps

1: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; DavePhos / tetrahydrofuran; diethyl ether / 2 h / Inert atmosphere; Reflux

2: trifluoroacetic acid / dichloromethane / 3 h / 25 °C

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; trifluoroacetic acid; DavePhos; In tetrahydrofuran; diethyl ether; dichloromethane;

DOI:10.1021/acs.jmedchem.5b00066

Reference yield:

O-methylresorcine (150-19-6) + 2-(2-methyl-4-(trifluoromethoxy)phenyl)acetic acid (886763-11-7) → C17H15F3O4

Guidance literature:

With boron trifluoride diethyl etherate; In chlorobenzene; at 100 ℃; for 20h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.5b00066

upstream raw materials:

1-bromo-2-methyl-4-(trifluoromethoxy)benzene