tert-Butyl (4-fluoro-2-formylphenyl)carbamate

Base Information

• Chemical Name: tert-Butyl (4-fluoro-2-formylphenyl)carbamate
• CAS No.: 844891-31-2
• Molecular Formula: C12H14 F N O3
• Molecular Weight: 239.246
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID40469935
• Nikkaji Number: J2.132.247D
• Wikidata: Q82297866
• Mol file: 844891-31-2.mol

Synonyms:844891-31-2;tert-Butyl (4-fluoro-2-formylphenyl)carbamate;tert-Butyl 4-fluoro-2-formylphenylcarbamate;N-BOC 4-fluoro-2-formylaniline;tert-butyl N-(4-fluoro-2-formylphenyl)carbamate;(4-Fluoro-2-formyl-phenyl)-carbamic acid tert-butyl ester;DTXSID40469935;MFCD07776962;AKOS015836769;SB38964;AS-66801;CS-0096142;Ethyl5-methylsulfanylpyrimidine-4-carboxylate;FT-0752817;tert-Butyl(4-fluoro-2-formylphenyl)carbamate;D75725;EN300-322343;Z1505704316

Chemical Property of tert-Butyl (4-fluoro-2-formylphenyl)carbamate

Chemical Property:

• PSA: 55.40000
• LogP: 3.05820
• Storage Temp.: Room temperature.
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 239.09577147
• Heavy Atom Count: 17
• Complexity: 288

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl N-(4-fluoro-2-formylphenyl)carbamate 96% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of tert-Butyl (4-fluoro-2-formylphenyl)carbamate

There total 7 articles about tert-Butyl (4-fluoro-2-formylphenyl)carbamate 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: 81.0%

C12H16FNO3 → tert-butyl N-(2-formyl-4-fluorophenyl)carbamate (844891-31-2)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane; at 20 ℃; for 5h; Inert atmosphere;

DOI:10.1021/acs.orglett.8b01870

Reference yield: 71.0%

N-(tert-butoxycarbonyl)-4-fluoroaniline (60144-53-8) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → tert-butyl N-(2-formyl-4-fluorophenyl)carbamate (844891-31-2)

Guidance literature:

N-(tert-butoxycarbonyl)-4-fluoroaniline; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -50 ℃; for 3h;

N,N-dimethyl-formamide; In tetrahydrofuran; pentane; at -50 - 25 ℃;

DOI:10.1002/ejoc.200600118

Reference yield:

2-amino-5-fluorobenzoic acid (446-08-2) → tert-butyl N-(2-formyl-4-fluorophenyl)carbamate (844891-31-2)

Guidance literature:

Multi-step reaction with 3 steps

1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere

2: tetrahydrofuran / 40 °C / Inert atmosphere

3: pyridinium chlorochromate / dichloromethane / 5 h / 20 °C / Inert atmosphere

With lithium aluminium tetrahydride; pyridinium chlorochromate; In tetrahydrofuran; dichloromethane;

DOI:10.1021/acs.orglett.8b01870

upstream raw materials:

N-(tert-butoxycarbonyl)-4-fluoroaniline

N,N-dimethyl-formamide

di-tert-butyl dicarbonate

4-fluoroaniline

Downstream raw materials:

4-chloro-5-fluoroindole

5-fluoro-1H-indole

5-fluoro-1-(triisopropylsilyl)-1H-indole

5-fluoroindole-4-carboxylic acid

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