Methyl 2-amino-4,6-difluorobenzoate

Base Information

• Chemical Name: Methyl 2-amino-4,6-difluorobenzoate
• CAS No.: 379228-57-6
• Molecular Formula: C8H7F2NO2
• Molecular Weight: 187.146
• Hs Code.: 2922498590
• DSSTox Substance ID: DTXSID70474996
• Wikidata: Q82305204
• Mol file: 379228-57-6.mol

Synonyms:methyl 2-amino-4,6-difluorobenzoate;379228-57-6;MFCD12159819;Methyl2-Amino-4,6-difluorobenzoate;SCHEMBL3274931;Benzoic acid, 2-amino-4,6-difluoro-, methyl ester (9CI);DTXSID70474996;SECMISFZCMBTKJ-UHFFFAOYSA-N;AMY37783;AKOS010055870;DS-5594;AC-29618;SY037836;FT-0757863;2-Amino-4,6-difluoro-benzoic acid methyl ester;EN300-1697585;Benzoic acid,2-amino-4,6-difluoro-,methyl ester(9ci)

Chemical Property of Methyl 2-amino-4,6-difluorobenzoate

Chemical Property:

• Boiling Point: 266.1±40.0 °C(Predicted)
• PKA: 0.43±0.10(Predicted)
• PSA: 52.32000
• Density: 1.355±0.06 g/cm3(Predicted)
• LogP: 1.91480
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 187.04448479
• Heavy Atom Count: 13
• Complexity: 201

Purity/Quality:

97% ^*data from raw suppliers

Methyl2-amino-4,6-difluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 2-amino-4,6-difluorobenzoate

There total 7 articles about Methyl 2-amino-4,6-difluorobenzoate 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: 87.0%

2-amino-4,6-difluorobenzoic acid (126674-77-9) + methanol (67-56-1) → methyl 2-amino-4,6-difluorobenzoate (379228-57-6)

Guidance literature:

With triphenylphosphine; diethylazodicarboxylate; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1021/jm060434q

Reference yield: 82.5%

2-amino-4,6-difluorobenzoic acid (126674-77-9) + diazomethyl-trimethyl-silane (18107-18-1) → methyl 2-amino-4,6-difluorobenzoate (379228-57-6)

Guidance literature:

In methanol; hexane; ethyl acetate; at 0 - 36 ℃; for 1.5h; Inert atmosphere;

Reference yield: 65.0%

2-amino-4,6-difluorobenzoic acid (126674-77-9) + dimethyl sulfate (77-78-1) → methyl 2-amino-4,6-difluorobenzoate (379228-57-6)

Guidance literature:

2-amino-4,6-difluorobenzoic acid; With 1-methyl-pyrrolidin-2-one; In tert-butyl methyl ether; Large scale reaction;

With potassium carbonate; In tert-butyl methyl ether; at 3 ℃; for 1h; Large scale reaction;

dimethyl sulfate; In tert-butyl methyl ether; at 2 ℃; for 2.58333h; Large scale reaction;

DOI:10.1021/op100161y

upstream raw materials:

2-amino-4,6-difluorobenzoic acid

methanol

4,6-difluoro-1H-indole-2,3-dione

dimethyl sulfate

Downstream raw materials:

5,7-difluoroquinazolin-4(3H)-one