tert-Butyl 2-Formyl-4-(trifluoromethoxy)phenylcarbamate

Base Information

• Chemical Name: tert-Butyl 2-Formyl-4-(trifluoromethoxy)phenylcarbamate
• CAS No.: 505084-60-6
• Molecular Formula: C13H14F3NO4
• Molecular Weight: 305.254
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID501166098
• Nikkaji Number: J1.917.925G
• Mol file: 505084-60-6.mol

Synonyms:505084-60-6;tert-Butyl 2-Formyl-4-(trifluoromethoxy)phenylcarbamate;Tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate;2-Amino-5-(trifluoromethoxy)benzaldehyde, N-BOC protected;tert-Butyl (2-formyl-4-(trifluoromethoxy)phenyl)carbamate;tert-Butyl 2-formyl-4-(trifluoromethoxy)-phenylcarbamate;SCHEMBL3427482;DTXSID501166098;AMY31013;MFCD08669635;AKOS024262789;PS-7104;CS-0319961;tert-Butyl(2-formyl-4-(trifluoromethoxy)phenyl)carbamate;1,1-Dimethylethyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate

Chemical Property of tert-Butyl 2-Formyl-4-(trifluoromethoxy)phenylcarbamate

Chemical Property:

• PSA: 64.63000
• LogP: 3.81770
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 305.08749241
• Heavy Atom Count: 21
• Complexity: 379

Purity/Quality:

99% ^*data from raw suppliers

2-Amino-5-(trifluoromethoxy)benzaldehyde, N-Boc protected 94% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC1=C(C=C(C=C1)OC(F)(F)F)C=O

Technology Process of tert-Butyl 2-Formyl-4-(trifluoromethoxy)phenylcarbamate

There total 3 articles about tert-Butyl 2-Formyl-4-(trifluoromethoxy)phenylcarbamate 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: 86.0%

N,N-dimethyl-formamide (68-12-2,33513-42-7) + tert-butyl N-(4-trifluoromethoxyphenyl)carbamate (212696-37-2) → tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate (505084-60-6)

Guidance literature:

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

N,N-dimethyl-formamide; In tetrahydrofuran; pentane; at 25 ℃;

DOI:10.1021/jo0267798

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate (505084-60-6)

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: 86 percent / pentane; tetrahydrofuran / 25 °C

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

DOI:10.1021/jo0267798

Reference yield:

4-(trifluoromethoxy)aniline (461-82-5) → tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate (505084-60-6)

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: 86 percent / pentane; tetrahydrofuran / 25 °C

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

DOI:10.1021/jo0267798

upstream raw materials:

N,N-dimethyl-formamide

tert-butyl N-(4-trifluoromethoxyphenyl)carbamate

di-tert-butyl dicarbonate

4-(trifluoromethoxy)aniline

Downstream raw materials:

2-bromo-5-(trifluoromethoxy)benzaldehyde

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