3-Amino-5-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 3-Amino-5-(trifluoromethyl)benzoic acid
• CAS No.: 328-68-7
• Molecular Formula: C8H6 F3 N O2
• Molecular Weight: 205.136
• Hs Code.: 2922499990
• European Community (EC) Number: 624-414-1
• DSSTox Substance ID: DTXSID30346089
• Nikkaji Number: J2.977.455B
• Wikidata: Q72442735
• ChEMBL ID: CHEMBL4991837
• Mol file: 328-68-7.mol

Synonyms:3-Amino-5-(trifluoromethyl)benzoic acid;328-68-7;3-Amino-5-(trifluoromethyl)benzoicacid;MFCD00236641;Benzoic acid, 3-amino-5-(trifluoromethyl)-;3-Amino-5-trifluoromethyl-benzoic acid;3-Amino-5-trifluoromethylbenzoic acid;3-Amino-5-(trifluoroemthyl)benzoic acid;SCHEMBL787785;PC1100CD;CHEMBL4991837;DTXSID30346089;CK2233;AKOS005216893;AB05399;AC-3896;AM82988;CS-W005857;PS-8111;3-Amino-5-(trifluoromethyl)-benzoic acid;BB 0257433;FT-0631963;EN300-52979;3-Amino-5-(trifluoromethyl)benzoic acid, 97%;A19958;J-511632;Z764473252

Chemical Property of 3-Amino-5-(trifluoromethyl)benzoic acid

Chemical Property:

• Melting Point: 141-146 °C(lit.)
• Boiling Point: 331.9°Cat760mmHg
• PKA: 3.93±0.10(Predicted)
• Flash Point: 154.5°C
• PSA: 63.32000
• Density: 1.489g/cm³
• LogP: 2.56700
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 205.03506292
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Amino-5-(trifluoromethyl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)N)C(=O)O

Technology Process of 3-Amino-5-(trifluoromethyl)benzoic acid

There total 4 articles about 3-Amino-5-(trifluoromethyl)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: 100.0%

3-nitro-5-trifluoromethyl-benzoic acid (328-80-3) → 3-amino-5-(trifluoromethyl)benzoic acid (328-68-7)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In ethanol; at 20 ℃; for 7h; under 760.051 Torr;

Reference yield: 100.0%

→ 3-amino-5-(trifluoromethyl)benzoic acid (328-68-7)

Guidance literature:

With hydrogen; In methanol; at 20 ℃; for 3h; under 2250.23 Torr;

Reference yield:

3-nitro-5-trifluoromethyl-benzoic acid (328-80-3) → 3-(1-aza-2-amino-1-cycloheptenyl)-5-trifluoromethylbenzoic acid hydrochloride + 3-amino-5-(trifluoromethyl)benzoic acid (328-68-7)

Guidance literature:

palladium-carbon; In ethanol;

upstream raw materials:

3-nitro-5-trifluoromethyl-benzoic acid

Downstream raw materials:

3-hydroxy-5-(trifluoromethyl)benzoic acid

3-(tert-butyl-dimethyl-silanyloxymethyl)-5-trifluoromethyl-phenylamine

3-amino-N-isopropyl-5-(trifluoromethyl)benzamide

(R)-3-(amino)-N-(1-phenylethyl)-5-(trifluoromethyl)benzamide

Refernces

• 1、 -. "NEW SUBSTITUTED CYANOINDOLINE DERIVATIVES AS NIK INHIBITORS". Page/Page column 232; 233. . Retrieved 2017/08/20.
• 2、 Del Pozo, Sandra,Vera, Silvia,Oiarbide, Mikel,Palomo, Claudio. "Catalytic Asymmetric Synthesis of Quaternary Barbituric Acids". supporting information. p. 15308 - 15311. Retrieved 2017/11/06.