2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid

Base Information

• Chemical Name: 2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid
• CAS No.: 76338-73-3
• Molecular Formula: C12H13ClF3NO2
• Molecular Weight: 295.6853
• European Community (EC) Number: 831-995-7
• Nikkaji Number: J111.295C
• Mol file: 76338-73-3.mol

Synonyms:2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid;76338-73-3;2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid;2-(2-Chloro-4-trifluoromethyl-phenylamino)-3-methyl-butyric acid;(2S)-2-[[2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL]AMINO]-3-METHYL-BUTANOATE;Enamine_000085;2-(2-CHLORO-4-(TRIFLUOROMETHYL)ANILINO)-3-METHYLBUTANOIC ACID;SCHEMBL5598919;YKSHSSFDOHACTC-UHFFFAOYSA-N;HMS1394D19;BDA33873;AKOS000114568;AKOS016875224;CS-0218112;EN300-00168;N-[2-Chloro-4-(trifluoromethyl)phenyl]valine;N-[-2-chloro-4-(trifluoromethyl)-phenyl]-dl-valine;Z56764583;2-[2-Chloro-4-(trifluoromethyl)anilino]-3-methylbutyric acid;2-(2-chloro-4-trifluoromethylphenyl-amino)-3methylbutanoic acid;2-(2-chloro-4-trifluoromethylphenylamino)-3-methylbutanoic acid;2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoicacid

Chemical Property of 2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid

Chemical Property:

• Vapor Pressure: 1.67E-06mmHg at 25°C
• Melting Point: None °C
• Boiling Point: 381.5°Cat760mmHg
• Flash Point: 184.6°C
• PSA: 49.33000
• Density: 1.37g/cm³
• LogP: 3.95290
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 295.0586908
• Heavy Atom Count: 19
• Complexity: 323

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid

There total 5 articles about 2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid 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: 99.0%

D-Val-OH (640-68-6,25609-85-2,7004-03-7,921-10-8) + 3-chloro-4-fluoro benzotrifluoride (78068-85-6) → 2-(2-chloro-α,α,α-trifluoro-p-toluidino)-3-methylbutyric acid (76338-73-3,114298-69-0,74971-63-4,76769-07-8)

Guidance literature:

With potassium carbonate;

Reference yield: 97.7%

→ 2-(2-chloro-α,α,α-trifluoro-p-toluidino)-3-methylbutyric acid (76338-73-3,114298-69-0,74971-63-4,76769-07-8)

Guidance literature:

Reference yield: 75.0%

1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7) + valine potassium salt → 2-(2-chloro-α,α,α-trifluoro-p-toluidino)-3-methylbutyric acid (76338-73-3,114298-69-0,74971-63-4,76769-07-8)

Guidance literature:

In sulfolane;

upstream raw materials:

tetramethlyammonium chloride

3-chloro-4-fluoro benzotrifluoride

D-Val-OH

1,2-dichloro-4-(trifluoromethyl)benzene

Downstream raw materials:

(R)-2-N-(2-chloro-4-trifluoromethylphenyl)amino-3-methylbutyroyl chloride