Tert-butyl 2-methyl-4-trifluoromethoxyphenylcarbamate

Base Information

• Chemical Name: Tert-butyl 2-methyl-4-trifluoromethoxyphenylcarbamate
• CAS No.: 220107-38-0
• Molecular Formula: C13H16F3NO3
• Molecular Weight: 291.26600
• DSSTox Substance ID: DTXSID201138616
• Nikkaji Number: J1.917.929J
• Mol file: 220107-38-0.mol

Synonyms:tert-butyl 2-methyl-4-trifluoromethoxyphenylcarbamate;220107-38-0;SCHEMBL7665668;DTXSID201138616;AKOS024262769;[2-Methyl-4-(trifluoromethoxy)phenyl]carbamic acid tert-butyl ester;Carbamic acid, [2-methyl-4-(trifluoromethoxy)phenyl]-, 1,1-dimethylethyl ester

Chemical Property of Tert-butyl 2-methyl-4-trifluoromethoxyphenylcarbamate

Chemical Property:

• Melting Point: 95-96 °C
• Boiling Point: 269.1±40.0 °C(Predicted)
• PSA: 47.56000
• Density: 1.238±0.06 g/cm3(Predicted)
• LogP: 4.31360
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 291.10822786
• Heavy Atom Count: 20
• Complexity: 339

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Tert-butyl 2-methyl-4-trifluoromethoxyphenylcarbamate

There total 5 articles about Tert-butyl 2-methyl-4-trifluoromethoxyphenylcarbamate 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: 66.0%

dimethyl sulfate (77-78-1) + tert-butyl N-(4-trifluoromethoxyphenyl)carbamate (212696-37-2) → tert-butyl N-[2-methyl-4-(trifluoromethoxy)phenyl]carbamate (220107-38-0)

Guidance literature:

tert-butyl N-(4-trifluoromethoxyphenyl)carbamate; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -50 ℃; for 2h;

dimethyl sulfate; In tetrahydrofuran; pentane; at 25 ℃;

DOI:10.1021/jo0267798

Reference yield:

4-(trifluoromethoxy)aniline (461-82-5) → tert-butyl N-[2-methyl-4-(trifluoromethoxy)phenyl]carbamate (220107-38-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 99 percent / toluene / 100 °C

2.1: t-BuLi / pentane; tetrahydrofuran / 2 h / -50 °C

2.2: 66 percent / pentane; tetrahydrofuran / 25 °C

With tert.-butyl lithium; In tetrahydrofuran; toluene; pentane;

DOI:10.1021/jo0267798

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → tert-butyl N-[2-methyl-4-(trifluoromethoxy)phenyl]carbamate (220107-38-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 99 percent / toluene / 100 °C

2.1: t-BuLi / pentane; tetrahydrofuran / 2 h / -50 °C

2.2: 66 percent / pentane; tetrahydrofuran / 25 °C

With tert.-butyl lithium; In tetrahydrofuran; toluene; pentane;

DOI:10.1021/jo0267798

upstream raw materials:

dimethyl sulfate

tert-butyl N-(4-trifluoromethoxyphenyl)carbamate

di-tert-butyl dicarbonate

4-(trifluoromethoxy)aniline

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