4-[2-Nitro-4-(trifluoromethyl)anilino]butanoate

Base Information

• Chemical Name: 4-[2-Nitro-4-(trifluoromethyl)anilino]butanoate
• CAS No.: 65783-35-9
• Molecular Formula: C11H10F3N2O4-
• Molecular Weight: 292.215
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID40427676
• Wikidata: Q82240332
• Mol file: 65783-35-9.mol

Synonyms:4-[2-nitro-4-(trifluoromethyl)anilino]butanoate;DTXSID40427676

Chemical Property of 4-[2-Nitro-4-(trifluoromethyl)anilino]butanoate

Chemical Property:

• Vapor Pressure: 1.84E-08mmHg at 25°C
• Melting Point: 95-98oC
• Boiling Point: 438.4°Cat760mmHg
• Flash Point: 218.9°C
• PSA: 95.15000
• Density: 1.472g/cm³
• LogP: 3.48650
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 291.05926629
• Heavy Atom Count: 20
• Complexity: 351

Purity/Quality:

98%min ^*data from raw suppliers

4-[2-Nitro-4-(trifluoromethyl)anilino]butanoicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NCCCC(=O)[O-]

Technology Process of 4-[2-Nitro-4-(trifluoromethyl)anilino]butanoate

There total 2 articles about 4-[2-Nitro-4-(trifluoromethyl)anilino]butanoate 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: 67.0%

2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) + 4-amino-n-butyric acid (56-12-2) → γ-N-(2-Nitro-4-trifluormethylphenyl)aminobuttersaeure (65783-35-9)

Guidance literature:

With triethylamine; In ethanol; for 20h; Heating;

Reference yield:

→ γ-N-(2-Nitro-4-trifluormethylphenyl)aminobuttersaeure (65783-35-9)

Guidance literature:

NTCB², γ-Aminobuttersaeure;

DOI:10.1021/bi00595a024

Reference yield: 89.0%

γ-N-(2-Nitro-4-trifluormethylphenyl)aminobuttersaeure (65783-35-9) → 4-(2-Amino-4-trifluoromethyl-phenylamino)-butyric acid (106484-67-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 0.5h; under 740 Torr; Ambient temperature;

upstream raw materials:

2-chloro-3-nitro-5-trifluoromethylbenzene

4-amino-n-butyric acid

Downstream raw materials:

4-(2-Amino-4-trifluoromethyl-phenylamino)-butyric acid

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