2,2,2-Trifluoroethyl 4-chlorophenylcarbamate

Base Information

• Chemical Name: 2,2,2-Trifluoroethyl 4-chlorophenylcarbamate
• CAS No.: 782-94-5
• Molecular Formula: C9H7ClF3NO2
• Molecular Weight: 253.608
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID20429310
• Wikidata: Q82242313
• Mol file: 782-94-5.mol

Synonyms:2,2,2-trifluoroethyl 4-chlorophenylcarbamate;782-94-5;2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate;2,2,2-TRIFLUOROETHYL4-CHLOROPHENYLCARBAMATE;SCHEMBL10591163;DTXSID20429310;XRRXDEMRTNDOQJ-UHFFFAOYSA-N;AKOS008961307;CS-0235857;EN300-16339;2,2,2-Trifluoroethyl(4-chlorophenyl)carbamate;2,2,2-Trifluoroethyl (4-chlorophenyl)carbamate;Z55292526

Chemical Property of 2,2,2-Trifluoroethyl 4-chlorophenylcarbamate

Chemical Property:

• Vapor Pressure: 0.076mmHg at 25°C
• Refractive Index: 1.513
• Boiling Point: 227.916°C at 760 mmHg
• Flash Point: 91.641°C
• PSA: 38.33000
• Density: 1.46g/cm³
• LogP: 3.52380
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 253.0117406
• Heavy Atom Count: 16
• Complexity: 239

Purity/Quality:

99% ^*data from raw suppliers

2,2,2-TRIFLUOROETHYL 4-CHLOROPHENYLCARBAMATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1NC(=O)OCC(F)(F)F)Cl

Technology Process of 2,2,2-Trifluoroethyl 4-chlorophenylcarbamate

There total 2 articles about 2,2,2-Trifluoroethyl 4-chlorophenylcarbamate 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: 93.0%

2,2,2-trifluoroethyl chloroformate (27746-99-2) + 4-chloro-aniline (106-47-8) → 4-chlorophenylcarbamic acid 2,2,2-trifluoroethyl ester (782-94-5)

Guidance literature:

With triethylamine; In acetonitrile; at 20 - 30 ℃;

DOI:10.1016/j.tet.2011.03.101

Reference yield:

2,2,2-trifluoroethanol (75-89-8) + p-chlorphenylisocyanate (104-12-1) → 4-chlorophenylcarbamic acid 2,2,2-trifluoroethyl ester (782-94-5)

Guidance literature:

DOI:10.1021/jo01364a021

Reference yield: 86.0%

4-Amino-1-methylpiperidine (41838-46-4) + 4-chlorophenylcarbamic acid 2,2,2-trifluoroethyl ester (782-94-5) → 1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)urea (900657-45-6)

Guidance literature:

In acetonitrile; at 100 ℃; for 4h;

DOI:10.1016/j.tet.2011.03.101

upstream raw materials:

2,2,2-trifluoroethanol

p-chlorphenylisocyanate

2,2,2-trifluoroethyl chloroformate

4-chloro-aniline

Downstream raw materials:

1-(4-chlorophenyl)-3-(1-methylpiperidin-4-yl)urea

Refernces