2-amino-6-(trifluoromethyl)benzoic Acid

Base Information

• Chemical Name: 2-amino-6-(trifluoromethyl)benzoic Acid
• CAS No.: 314-46-5
• Molecular Formula: C8H6F3NO2
• Molecular Weight: 205.136
• Hs Code.: 29224999
• European Community (EC) Number: 630-019-5
• DSSTox Substance ID: DTXSID30953434
• Wikidata: Q72442752
• Mol file: 314-46-5.mol

Synonyms:2-amino-6-(trifluoromethyl)benzoic Acid;314-46-5;2-Amino-6-trifluoromethylbenzoic acid;MFCD01569538;2-amino-6-trifluoromethyl-benzoic acid;Benzoic acid, 2-amino-6-(trifluoromethyl)-;2-amino-6-trifluoromethyl benzoic acid;387358-50-1;ALLYLETHYLSULFIDE;SCHEMBL283130;DTXSID30953434;6-(Trifluoromethyl)anthranilicacid;2-Amino-6-trifluoromethylbenzoicacid;BBL101623;CK2232;STL555419;AKOS005259601;PS-8109;SB75051;AC-26002;FT-0631938;A20164;J-507973;2-Amino-6-(trifluoromethyl)benzoic acid, AldrichCPR

Chemical Property of 2-amino-6-(trifluoromethyl)benzoic Acid

Chemical Property:

• Vapor Pressure: 0.000641mmHg at 25°C
• Melting Point: >202(subl.)
• Refractive Index: 1.527
• Boiling Point: 296.6 °C at 760 mmHg
• PKA: 3.97±0.36(Predicted)
• Flash Point: 133.2 °C
• PSA: 63.32000
• Density: 1.489 g/cm³
• LogP: 2.56700
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.2
• 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:

97% ^*data from raw suppliers

2-Amino-6-(trifluoromethyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22-36/37/38
• Safety Statements: 26-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)N)C(=O)O)C(F)(F)F
• Uses: 2-Amino-6-(trifluoromethyl)benzoic Acid is used in preparation of heterocyclyl substituted Acetamides as inhibitors of human immunodeficiency virus replication.

Technology Process of 2-amino-6-(trifluoromethyl)benzoic Acid

There total 4 articles about 2-amino-6-(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:

4-trifluoromethyl-1H-indole-2,3-dione (386-73-2) → 6-trifluoromethyl anthranilic acid (314-46-5)

Guidance literature:

With sodium hydroxide; dihydrogen peroxide;

DOI:10.1021/jo01135a015

Reference yield:

2-pivaloylamino-6-trifluoromethylbenzoic acid (256508-75-5) → 6-trifluoromethyl anthranilic acid (314-46-5)

Guidance literature:

2-pivaloylamino-6-trifluoromethylbenzoic acid; With sodium hydroxide; water; In isopropyl alcohol; at 83.1 ℃; for 48h; Heating / reflux;

With hydrogenchloride; In water; isopropyl alcohol; at 30.5 ℃; pH=1 - 3;

Reference yield:

N-(3-trifluoromethylphenyl)-2-oxyiminoacetamide (404-83-1) → 6-trifluoromethyl anthranilic acid (314-46-5)

Guidance literature:

Multi-step reaction with 2 steps

1: conc. H₂SO₄ / 60 - 80 °C

2: 5percent aq. NaOH, 30percent H₂O₂ / 0.5 h / 50 °C

With sodium hydroxide; sulfuric acid; dihydrogen peroxide;

DOI:10.1016/0223-5234(94)90132-5

upstream raw materials:

4-trifluoromethyl-1H-indole-2,3-dione

N-(3-trifluoromethylphenyl)-2-oxyiminoacetamide

2-pivaloylamino-6-trifluoromethylbenzoic acid

Downstream raw materials:

8-trifluoromethyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

(2-amino-6-(trifluoromethyl)phenyl)methanol

2-amino-6-trifluoromethylbenzoic acid hydrochloride

2,4-dichloro-5-trifluoromethylquinazoline