2-Acetamido-4-fluorobenzoic acid

Base Information

• Chemical Name: 2-Acetamido-4-fluorobenzoic acid
• CAS No.: 394-27-4
• Molecular Formula: C9H8FNO3
• Molecular Weight: 197.166
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID00370972
• Wikidata: Q72434042
• Mol file: 394-27-4.mol

Synonyms:2-Acetamido-4-fluorobenzoic acid;394-27-4;SCHEMBL7144739;DTXSID00370972;MFCD00665891;PC0673;AKOS000149725;FS-1018;CS-0204752;FT-0691523;EN300-50461;E87591;A824543;Z133263888

Chemical Property of 2-Acetamido-4-fluorobenzoic acid

Chemical Property:

• Vapor Pressure: 2.06E-07mmHg at 25°C
• Melting Point: 212-216 °C
• Refractive Index: 1.597
• Boiling Point: 408.7 °C at 760 mmHg
• PKA: 3.43±0.10(Predicted)
• Flash Point: 201 °C
• PSA: 66.40000
• Density: 1.415 g/cm³
• LogP: 1.55530
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 197.04882128
• Heavy Atom Count: 14
• Complexity: 244

Purity/Quality:

98%min ^*data from raw suppliers

2-Acetamido-4-fluorobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=C(C=CC(=C1)F)C(=O)O

Technology Process of 2-Acetamido-4-fluorobenzoic acid

There total 5 articles about 2-Acetamido-4-fluorobenzoic 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: 96.6%

4-fluoroanthranilic acid (446-32-2) + acetyl chloride (75-36-5) → 2-acetamido-4-fluorobenzoic acid (394-27-4)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 3h;

Reference yield:

5’-fluoro-2’-methylacetanilide (366-49-4) → 2-acetamido-4-fluorobenzoic acid (394-27-4)

Guidance literature:

With potassium permanganate; magnesium sulfate;

DOI:10.1021/ja01181a600

Reference yield:

2-nitro-4-fluorotoluene (446-10-6) → 2-acetamido-4-fluorobenzoic acid (394-27-4)

Guidance literature:

Multi-step reaction with 3 steps

1: iron; aqueous methanol.hydrochloric acid

3: magnesium sulfate; aqueous potassium permanganate

With hydrogenchloride; potassium permanganate; iron; magnesium sulfate;

DOI:10.1021/ja01181a600

upstream raw materials:

5’-fluoro-2’-methylacetanilide

2-nitro-4-fluorotoluene

3-fluoro-6-methylaniline

N-(4-fluoro-2-methylphenyl)acetamide

Downstream raw materials:

ethyl 2-amino-4-bromobenzoate

2-amino-4-fluoro-benzoic acid ethyl ester

Dacomitinib

N'-(2-cyano-5-methoxy-4-nitrophenyl)-N,N-dimethylmethanimidamide

Refernces

• 1、 Malik, Sachin,Bahare, Radhe Shyam,Khan, Suroor Ahmad. "Design, synthesis and anticonvulsant evaluation of N-(benzo[d]thiazol-2- ylcarbamoyl)-2-methyl-4-oxoquinazoline-3(4H)-carbothioamide derivatives: A hybrid pharmacophore approach". . p. 1 - 13. Retrieved 2013/10/01.