Propanoic acid, 2-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-2-methyl-, methyl ester

Base Information

• Chemical Name: Propanoic acid, 2-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-2-methyl-, methyl ester
• CAS No.: 70842-02-3
• Molecular Formula: C13H14 Cl F3 N2 O3
• Molecular Weight: 338.71
• DSSTox Substance ID: DTXSID90221085
• Wikidata: Q83098688
• Mol file: 70842-02-3.mol

Synonyms:BRN 2950901;70842-02-3;Propanoic acid, 2-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-2-methyl-, methyl ester;C13H14ClF3N2O3;SCHEMBL11087744;DTXSID90221085;C13-H14-Cl-F3-N2-O3;LS-121329;N-[(3-trifluoromethyl-4-chloro-phenyl)-carbamoyl]-2-methylalanine methyl ester;N-[(3-trifluoromethyl-4-chlorophenyl)-carbamoyl]-2-methylalanine methyl ester

Chemical Property of Propanoic acid, 2-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-2-methyl-, methyl ester

Chemical Property:

• Vapor Pressure: 1.39E-05mmHg at 25°C
• Boiling Point: 367.2°C at 760 mmHg
• Flash Point: 175.9°C
• PSA: 70.92000
• Density: 1.374g/cm³
• LogP: 3.83640
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 338.0645045
• Heavy Atom Count: 22
• Complexity: 429

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Propanoic acid, 2-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-2-methyl-, methyl ester

There total 2 articles about Propanoic acid, 2-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)-2-methyl-, methyl ester 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: 91.0%

α-Isocyanatobuttersaeure-methylester (54213-21-7) + 4-chloro-3-trifluoromethyl-aniline (320-51-4) → N-[(3-trifluoromethyl-4-chlorophenyl)-carbamoyl]-2-methylalanine methyl ester (70842-02-3)

Guidance literature:

Reference yield:

→ N-[(3-trifluoromethyl-4-chlorophenyl)-carbamoyl]-2-methylalanine methyl ester (70842-02-3)

Guidance literature:

5-Amino-2-chlorbenzotrifluorid, entspr. Isocyanat;

Reference yield: 97.0%

N-[(3-trifluoromethyl-4-chlorophenyl)-carbamoyl]-2-methylalanine methyl ester (70842-02-3) → 3-(4-chloro-3-trifluoromethyl-phenyl)-5,5-dimethyl-imidazolidine-2,4-dione (70842-05-6)

Guidance literature:

With hydrogenchloride; In acetone; Heating;

upstream raw materials:

α-Isocyanatobuttersaeure-methylester

4-chloro-3-trifluoromethyl-aniline

Downstream raw materials:

3-(4-chloro-3-trifluoromethyl-phenyl)-5,5-dimethyl-imidazolidine-2,4-dione