Methyl 3-amino-4-fluorobenzoate

Base Information

• Chemical Name: Methyl 3-amino-4-fluorobenzoate
• CAS No.: 369-26-6
• Molecular Formula: C8H8FNO2
• Molecular Weight: 169.155
• Hs Code.: 2922499990
• European Community (EC) Number: 881-776-5
• DSSTox Substance ID: DTXSID30501853
• Nikkaji Number: J315.159J
• Wikidata: Q72486950
• Mol file: 369-26-6.mol

Synonyms:methyl 3-amino-4-fluorobenzoate;369-26-6;Methyl 3-amino-4-fluorobenzenecarboxylate;MFCD08689743;Benzoic acid, 3-amino-4-fluoro-, methyl ester;2-Fluoro-5-(methoxycarbonyl)aniline;SCHEMBL51081;Methyl 4-fluoro-3-aminobenzoate;DTXSID30501853;ABELEDYNIKPYTP-UHFFFAOYSA-N;CL8546;AKOS000117963;CS-W019434;GA-0709;METHYL 3-AMINO-4-FLUOROBEZOATE;AC-28492;SY006270;3-amino-4-fluoro-benzoic acid methyl ester;AM20061123;FT-0681032;EN300-27670;METHYL3-AMINO-4-FLUOROBENZENECARBOXYLATE;A823457;J-522136;F3358-0069;Z235344925

Chemical Property of Methyl 3-amino-4-fluorobenzoate

Chemical Property:

• Melting Point: 66-69 °C
• Boiling Point: 271.074 °C at 760 mmHg
• Flash Point: 117.742 °C
• PSA: 52.32000
• Density: 1.264 g/cm³
• LogP: 1.77570
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.05390666
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-amino-4-fluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-amino-4-fluorobenzoate

There total 12 articles about Methyl 3-amino-4-fluorobenzoate 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-fluoro-3-nitro-benzoic acid methyl ester (329-59-9) → methyl 3-amino-4-fluorobenzoate (369-26-6)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In ethyl acetate; at 20 ℃; under 1292.9 Torr;

Reference yield: 94.0%

→ methyl 3-amino-4-fluorobenzoate (369-26-6)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; In methanol; at 20 ℃;

Reference yield:

4-Fluorobenzoic acid (456-22-4) → methyl 3-amino-4-fluorobenzoate (369-26-6)

Guidance literature:

Multi-step reaction with 2 steps

2: 89 percent / H₂ / 10percent Pd/C / methanol / 1034.3 - 1551.4 Torr

With hydrogen; palladium on activated charcoal; In methanol;

DOI:10.1021/jo00294a015

upstream raw materials:

4-fluoro-3-nitro-benzoic acid methyl ester

methyl 3-azido-4-fluorobenzoate

toluene

4-Fluorobenzoic acid

Downstream raw materials:

methyl 3-azido-4-fluorobenzoate

methyl N-benzyl-3-amino-4-fluorobenzoate

3,3'-dicarbomethoxy-6,6'-difluoroazobenzene

methyl 3-(((2,6-difluorophenyl)carbonyl)amino)-4-fluorobenzoate