tert-butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate

Base Information

• Chemical Name: tert-butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate
• CAS No.: 877319-43-2
• Molecular Formula: C13H16 F N O3
• Molecular Weight: 253.273
• Hs Code.: 2924299090
• European Community (EC) Number: 817-633-0
• Mol file: 877319-43-2.mol

Synonyms:877319-43-2;tert-butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate;[2-(4-Fluoro-phenyl)-2-oxo-ethyl]-carbamic acid tert-butyl ester;MFCD08692500;SCHEMBL5955544;AKOS005256142;MCULE-5341001413;EN300-797042;G28863;tert-Butyl (2-(4-fluorophenyl)-2-oxoethyl)carbamate;[2-(4-Fluorophenyl)-2-oxoethyl]-carbamic acid tert-butyl ester

Chemical Property of tert-butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate

Chemical Property:

• Vapor Pressure: 4.52E-06mmHg at 25°C
• Refractive Index: 1.5
• Boiling Point: 383°C at 760 mmHg
• Flash Point: 185.5°C
• PSA: 55.40000
• Density: 1.15g/cm³
• LogP: 2.92400
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 253.11142153
• Heavy Atom Count: 18
• Complexity: 304

Purity/Quality:

97% ^*data from raw suppliers

[2-(4-FLUORO-PHENYL)-2-OXO-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of tert-butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate

There total 8 articles about tert-butyl N-[2-(4-fluorophenyl)-2-oxoethyl]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: 87.0%

tert-butyl N-{[methoxy(methyl)carbamoyl]methyl}carbamate (121505-93-9) + 4-flourophenylmagnesium bromide (352-13-6) → tert-butyl (2-(4-fluorophenyl)-2-oxoethyl)carbamate (877319-43-2)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1021/acs.jmedchem.7b01210

Reference yield: 80.0%

tert-butyl 3-(4-fluorophenyl)-3-hydroxyazetidine-1-carboxylate (958297-44-4) → tert-butyl (2-(4-fluorophenyl)-2-oxoethyl)carbamate (877319-43-2)

Guidance literature:

With dipotassium peroxodisulfate; silver nitrate; In water; 1,2-dichloro-ethane; at 20 ℃; for 48h; Time; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.joc.0c00986

Reference yield: 57.0%

→ tert-butyl (2-(4-fluorophenyl)-2-oxoethyl)carbamate (877319-43-2)

Guidance literature:

With isopropylmagnesium chloride; In tetrahydrofuran; at -15 ℃; for 0.25h;

With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃;

upstream raw materials:

di-tert-butyl dicarbonate

2-amino-1-(4-fluorophenyl)ethan-1-one

2-bromo-4'-fluoroacetophenone

BOC-glycine

Downstream raw materials:

(Z)-N-t-butoxycarbonyl-3-chloro-2-(4-fluorophenylethyl)allylamine

rac-tert-butyl [2-amino-2-(4-fluorophenyl)ethyl]carbamate

tert-butyl [2-(4-fluorophenyl)-2-hydroxyethyl]carbamate

5-(4-fluorophenyl)-1,3-oxazolidin-2-one