3-Amino-2,6-difluorobenzoic acid

Base Information

• Chemical Name: 3-Amino-2,6-difluorobenzoic acid
• CAS No.: 83141-11-1
• Molecular Formula: C₇H₅F₂NO₂
• Molecular Weight: 173.119
• Hs Code.: 2922499990
• European Community (EC) Number: 676-401-5
• DSSTox Substance ID: DTXSID20593444
• Wikidata: Q72435841
• Mol file: 83141-11-1.mol

Synonyms:3-Amino-2,6-difluorobenzoic acid;83141-11-1;MFCD07368833;3-amino-2,6-difluoro-benzoic acid;Benzoic acid, 3-amino-2,6-difluoro-;SCHEMBL670548;DTXSID20593444;ORSUTLAFOCNIDY-UHFFFAOYSA-N;BCP09288;CL8061;AKOS012322935;AM62560;CS-W021830;SY046541;TS-02364;DB-030901;EN300-217750;J-511526;Z1079174670

Chemical Property of 3-Amino-2,6-difluorobenzoic acid

Chemical Property:

• Vapor Pressure: 0.000179mmHg at 25°C
• Refractive Index: 1.578
• Boiling Point: 315.9 °C at 760 mmHg
• Flash Point: 144.9 °C
• PSA: 63.32000
• Density: 1.536 g/cm³
• LogP: 1.82640
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 173.02883473
• Heavy Atom Count: 12
• Complexity: 188

Purity/Quality:

98% ^*data from raw suppliers

3-Amino-2,6-difluorobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1N)F)C(=O)O)F

Technology Process of 3-Amino-2,6-difluorobenzoic acid

There total 3 articles about 3-Amino-2,6-difluorobenzoic 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: 93.5%

2,6-difluoro-3-nitrobenzoic acid (83141-10-0) → 2,6-difluoro-3-aminobenzoic acid (83141-11-1)

Guidance literature:

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

Reference yield:

morpholine (110-91-8,99108-56-2) + 2,6-difluoro-3-nitrobenzoic acid (83141-10-0) + platinum (7440-06-4) → 2,6-difluoro-3-aminobenzoic acid (83141-11-1)

Guidance literature:

In methanol;

Reference yield:

2,6-difluorobenzoic acid (385-00-2) → 2,6-difluoro-3-aminobenzoic acid (83141-11-1)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid; nitric acid / 1 h / -5 - 0 °C

2: palladium 10% on activated carbon; hydrogen / methanol / 3 h / 760.05 Torr

With sulfuric acid; palladium 10% on activated carbon; hydrogen; nitric acid; In methanol;

DOI:10.1055/s-0031-1290777

upstream raw materials:

morpholine

2,6-difluoro-3-nitrobenzoic acid

platinum

2,6-difluorobenzoic acid

Refernces

• 1、 Ding, Zi-Chun,Zhou, Weicheng,Ma, Xiang. "A facile approach to the synthesis of 3-(6-Chloro-thiazolo[5,4-b]pyridin-2- ylmethoxy)-2,6-difluoro-benzamide (PC190723)". supporting information; experimental part. p. 1039 - 1042. Retrieved 2012/06/17.
• 2、 -. "3-(Pyrrol-1-yl)phenylmethyl esters and intermediates". . . Retrieved 2008/06/13.