2-Amino-3,6-difluorobenzoic acid

Base Information

• Chemical Name: 2-Amino-3,6-difluorobenzoic acid
• CAS No.: 825654-54-4
• Molecular Formula: C7H5F2NO2
• Molecular Weight: 173.119
• Hs Code.: 2922498590
• DSSTox Substance ID: DTXSID00591943
• Wikidata: Q82485812
• Mol file: 825654-54-4.mol

Synonyms:2-amino-3,6-difluorobenzoic acid;825654-54-4;2-Amino-3,6-difluoro-benzoic acid;2-amino-3,6-difluorobenzoicacid;3,6-difluoroanthranilic acid;SCHEMBL332600;DTXSID00591943;SQDLZADADYUWLA-UHFFFAOYSA-N;MFCD01569542;AKOS009259857;AB09251;AS-46968;CS-0107347;EN300-198412;F11053;Z362758762

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

Chemical Property:

• Boiling Point: 290.7±40.0 °C(Predicted)
• PKA: 3.67±0.10(Predicted)
• PSA: 63.32000
• Density: 1.536±0.06 g/cm3(Predicted)
• LogP: 1.82640
• XLogP3: 1.5
• 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:

99% ^*data from raw suppliers

(2-Dimethylamino-phenyl)-aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1F)C(=O)O)N)F

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

There total 3 articles about 2-Amino-3,6-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: 100.0%

4,7-difluoroindoline-2,3-dione (749240-52-6) → 2-amino-3,6-difluorobenzoic acid (825654-54-4)

Guidance literature:

4,7-difluoroindoline-2,3-dione; With sodium hydroxide; dihydrogen peroxide; In water; at 20 ℃; for 2h;

With hydrogenchloride; at 0 ℃;

Reference yield:

2,5-difluoroaniline (367-30-6) → 2-amino-3,6-difluorobenzoic acid (825654-54-4)

Guidance literature:

Multi-step reaction with 3 steps

1: hydroxylamine hydrochloride; sodium sulfate; hydrogenchloride / water / 0.02 h / 100 °C

2: sulfuric acid / 1 h / 50 - 90 °C

3: sodium hydroxide; dihydrogen peroxide / water / 3 h / 40 °C

With hydrogenchloride; sulfuric acid; hydroxylamine hydrochloride; dihydrogen peroxide; sodium sulfate; sodium hydroxide; In water;

DOI:10.1021/jo501402n

Reference yield:

N-(2,5-difluorophenyl)-2-(hydroxyimino)acetamide (850565-99-0) → 2-amino-3,6-difluorobenzoic acid (825654-54-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / 1 h / 50 - 90 °C

2: sodium hydroxide; dihydrogen peroxide / water / 3 h / 40 °C

With sulfuric acid; dihydrogen peroxide; sodium hydroxide; In water;

DOI:10.1021/jo501402n

upstream raw materials:

4,7-difluoroindoline-2,3-dione

2,5-difluoroaniline

N-(2,5-difluorophenyl)-2-(hydroxyimino)acetamide

Refernces

• 1、 -. "TRICYCLIC AMINOALCOHOLS, METHODS FOR PRODUCING THE SAME AND THEIR USE AS ANTI-INFLAMMATORY AGENTS". Page/Page column 41-42. . Retrieved 2008/06/13.
• 2、 -. "TETRAHYDRONAPHTHALENE DERIVATIVES, METHOD FOR THEIR PRODUCTION AND THEIR USE AS ANTI-INFLAMMATORY AGENTS". Page/Page column 33-36. . Retrieved 2010/11/24.