2-Amino-4-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 2-Amino-4-(trifluoromethyl)benzoic acid
• CAS No.: 402-13-1
• Molecular Formula: C8H6F3NO2
• Molecular Weight: 205.136
• Hs Code.: 29215900
• European Community (EC) Number: 206-937-3
• DSSTox Substance ID: DTXSID30193191
• Nikkaji Number: J5.720G
• Wikidata: Q72442745
• ChEMBL ID: CHEMBL1501276
• Mol file: 402-13-1.mol

Synonyms:2-amino-4-(trifluoromethyl)benzoic acid;402-13-1;4-(Trifluoromethyl)anthranilic acid;2-amino-4-trifluoromethylbenzoic acid;4-trifluoromethylanthranilic acid;benzoic acid, 2-amino-4-(trifluoromethyl)-;2-Amino-4-(trifluoromethyl)benzoicacid;EINECS 206-937-3;2-amino-4-trifluoromethyl-benzoic acid;CBDivE_012459;MLS000100401;SCHEMBL955863;IFLab1_000253;CHEMBL1501276;DTXSID30193191;4-trifluoromethyl anthranilic acid;4-trifluoromethyl-anthranilic acid;HMS1412L11;CK1069;MFCD00519334;STL483066;2-amino-4-trifluoromethylbenaoic acid;AKOS001013585;2-amino-4-trifluoromethyl benzoic acid;AC-3894;AM83233;CS-W007507;PS-8110;SB77428;IDI1_008472;2-amino-4-(trifluoromethyl)-benzoic acid;SMR000017327;A6727;FT-0611077;EN300-08036;AB00075927-01;4-Carboxy-alpha,alpha,alpha-trifluoro-m-toluidine;A824983;W-106378;2-Amino-4-(trifluoromethyl)benzoic acid, AldrichCPR

Chemical Property of 2-Amino-4-(trifluoromethyl)benzoic acid

Chemical Property:

• Appearance/Colour: Yellowish crystal
• Vapor Pressure: 0.000665mmHg at 25°C
• Melting Point: 175-176°C
• Boiling Point: 296 °C at 760 mmHg
• PKA: 4.43±0.10(Predicted)
• Flash Point: 132.8 °C
• PSA: 63.32000
• Density: 1.489 g/cm³
• LogP: 2.56700
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Air Sensitive
• XLogP3: 2.3
• 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:

99% ^*data from raw suppliers

2-Amino-4-(trifluoromethyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Amino-4-(trifluoromethyl)benzoic acid

There total 12 articles about 2-Amino-4-(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%

2-nitro-4-trifluoromethylbenzoic acid (320-94-5) → 2-amino-4-trifluoromethylbenzoic acid (402-13-1)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In methanol; at 20 ℃; for 2h; under 5250.53 Torr;

Reference yield: 98.0%

→ 2-amino-4-trifluoromethylbenzoic acid (402-13-1)

Guidance literature:

Reference yield: 73.0%

2-methyl-5-trifluoromethylnitrobenzene (65754-26-9) → 2-amino-4-trifluoromethylbenzoic acid (402-13-1)

Guidance literature:

With selenium; cobalt(II) chloride hexahydrate; nitrobenzene; In methanol; water; dimethyl sulfoxide; at 90 ℃; for 5h; Inert atmosphere;

DOI:10.1039/d0gc04407e

upstream raw materials:

2-nitro-4-trifluoromethylbenzoic acid

N-(3-trifluoromethylphenyl)-2-oxyiminoacetamide

6-(Trifluoromethyl)-1H-indol-2,3-dione

2-amino-4-(trifluoromethyl)benzamide

Downstream raw materials:

C₁₆H₈F₆N₄O₂

2-(2-methoxy-benzoylamino)-4-trifluoromethyl-benzoic acid

[2-amino-4-(trifluoromethyl)phenyl]methan-1-ol

C₁₃H₁₄F₃NO₃

Refernces

• 1、 Jiang, Xuefeng,Li, Yiming,Lin, Zhenyang,Wang, Yuhong,Yang, Tilong. "Selenium-catalyzed intramolecular atom- And redox-economical transformation ofo-nitrotoluenes into anthranilic acids". supporting information. p. 2986 - 2991. Retrieved 2021/05/05.
• 2、 Tabatabaei Rezaei, Seyed Jamal,Mashhadi Malekzadeh, Asemeh,Poulaei, Sima,Ramazani, Ali,Khorramabadi, Hossein. "Chemo-selective reduction of nitro and nitrile compounds using Ni nanoparticles immobilized on hyperbranched polymer-functionalized magnetic nanoparticles". . . Retrieved 2017/09/06.