4-[(Trifluoroacetyl)amino]benzoic acid

Base Information

• Chemical Name: 4-[(Trifluoroacetyl)amino]benzoic acid
• CAS No.: 404-26-2
• Molecular Formula: C9H6 F3 N O3
• Molecular Weight: 233.147
• Hs Code.: 2924299090
• NSC Number: 150503
• DSSTox Substance ID: DTXSID60302370
• Wikidata: Q82047119
• ChEMBL ID: CHEMBL130817
• Mol file: 404-26-2.mol

Synonyms:404-26-2;4-[(trifluoroacetyl)amino]benzoic acid;4-(2,2,2-Trifluoroacetamido)benzoic acid;4-[(2,2,2-trifluoroacetyl)amino]benzoic acid;4-(Trifluoroacetylamino)benzoic Acid;4-(trifluoroacetamido)benzoic acid;CHEMBRDG-BB 5276151;NSC150503;4-(2,2,2-Trifluoro-acetylamino)-benzoic acid;SCHEMBL434636;CHEMBL130817;DTXSID60302370;p-(trifluoroacetylamino)benzoic acid;MFCD00454055;STK500605;AKOS000299542;NSC-150503;Benzoic acid, 4-(trifluoroacetylamino)-;LS-01986;Benzoic acid, 4-[(trifluoroacetyl)amino]-;4-(2,2,2-trifluoroacetamido)-benzoic acid;CS-0187803;FT-0675495;FT-0675496;D97504;EN300-643015;SR-01000313769;SR-01000313769-1

Chemical Property of 4-[(Trifluoroacetyl)amino]benzoic acid

Chemical Property:

• Vapor Pressure: 3.98E-06mmHg at 25°C
• Boiling Point: 370°Cat760mmHg
• Flash Point: 177.5°C
• PSA: 66.40000
• Density: 1.539g/cm³
• LogP: 1.95860
• Storage Temp.: Refrigerator
• Solubility.: Methanol
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 233.02997754
• Heavy Atom Count: 16
• Complexity: 282

Purity/Quality:

98%min ^*data from raw suppliers

4-(Trifluoroacetylamino)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)NC(=O)C(F)(F)F
• Uses: Intermediate in the production of Folic Acid

Technology Process of 4-[(Trifluoroacetyl)amino]benzoic acid

There total 8 articles about 4-[(Trifluoroacetyl)amino]benzoic 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: 97.0%

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + trifluoroacetic anhydride (407-25-0) → 4-(trifluoroacetamido)benzoic acid (404-26-2)

Guidance literature:

In ethyl acetate; for 4.5h;

DOI:10.1021/jm00158a034

Reference yield: 95.0%

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + trifluoroacetic acid (76-05-1) → 4-(trifluoroacetamido)benzoic acid (404-26-2)

Guidance literature:

at 0 - 20 ℃; for 2h;

DOI:10.1016/j.ejmech.2017.03.069

Reference yield:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → 4-(trifluoroacetamido)benzoic acid (404-26-2)

Guidance literature:

With trifluoroacetic anhydride; In trifluoroacetic acid;

upstream raw materials:

S-ethyl trifluoroacetate

4-amino-benzoic acid

trifluoroacetic anhydride

trifluoroacetic acid

Downstream raw materials:

4-(2,2,2-trifluoro-acetylamino)-benzoyl chloride

methyl 4-(2,2,2-trifluoroacetamido)benzoate

C₇⁽¹³⁾C₅H₁₄N₂O₅

Refernces

• 1、 -. "PYRAZOLONE DERIVATIVE HAVING CYCLIC SIDE CHAIN". Paragraph 0289; 0290. . Retrieved 2016/10/08.
• 2、 -. "THERAPEUTIC COMPOUNDS AND COMPOSITIONS". Page/Page column 115. . Retrieved 2014/09/29.