7-Fluoro-4-oxo-4H-chromene-2-carboxylic acid

Base Information

• Chemical Name: 7-Fluoro-4-oxo-4H-chromene-2-carboxylic acid
• CAS No.: 128942-39-2
• Molecular Formula: C10H5FO4
• Molecular Weight: 208.1427
• Hs Code.: 2932990090
• European Community (EC) Number: 899-555-7
• DSSTox Substance ID: DTXSID00561727
• Wikidata: Q82445582
• Mol file: 128942-39-2.mol

Synonyms:7-Fluoro-4-oxo-4H-chromene-2-carboxylic acid;128942-39-2;7-FLUORO-4-OXOCHROMENE-2-CARBOXYLIC ACID;MFCD11877866;4H-1-Benzopyran-2-carboxylic acid, 7-fluoro-4-oxo-;7-Fluorochromone-2-carboxylic acid;SCHEMBL5564116;DTXSID00561727;AKOS016846026;MB10449;DS-11924;SY110678;CS-0155729;C72176;EN300-100682;7-fluoro-4-oxo-4h-1-benzopyran-2-carboxylic acid;trans-4-Ethoxy-trans-4-propyl-[1,1-bicyclohexyl];Z1340419291

Chemical Property of 7-Fluoro-4-oxo-4H-chromene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 239-245°C
• Boiling Point: 347.46°C at 760 mmHg
• Flash Point: 163.938°C
• PSA: 67.51000
• Density: 1.582g/cm³
• LogP: 1.63030
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 208.01718680
• Heavy Atom Count: 15
• Complexity: 336

Purity/Quality:

97% ^*data from raw suppliers

7-Fluoro-4-oxo-4H-chromene-2-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC2=C(C=C1F)OC(=CC2=O)C(=O)O
• Uses: Reactant for:Preparation of fluorocarboxychromone aminopiperidine-based melanin-concentrating hormone receptor 1 antagonists

Technology Process of 7-Fluoro-4-oxo-4H-chromene-2-carboxylic acid

There total 1 articles about 7-Fluoro-4-oxo-4H-chromene-2-carboxylic 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:

→ ethyl 7-fluoro-4-oxo-4H-chromene-2-carboxylate (865449-53-2) + 7-fluoro-4-oxo-4H-chromene-2-carboxylic acid (128942-39-2)

Guidance literature:

Reference yield: 55.0%

7-fluoro-4-oxo-4H-chromene-2-carboxylic acid (128942-39-2) + phenylboronic acid (98-80-6) → 7-fluoro-2-phenyl-4H-chromen-4-one (2558-17-0)

Guidance literature:

With dipotassium peroxodisulfate; In water; 1,2-dichloro-ethane; at 100 ℃; for 2h; regioselective reaction; Sealed tube; Green chemistry;

DOI:10.1039/c7cc02107k

Reference yield:

7-fluoro-4-oxo-4H-chromene-2-carboxylic acid (128942-39-2) → 7-fluoro-4-oxo-4H-chromene-2-carboxylic acid [1-(2-fluoro-4-methoxy-benzyl)-piperidin-4-yl]-amide

Guidance literature:

Multi-step reaction with 3 steps

1: 88 percent / hydroxybenzotriazole; triethylamine; N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochoride / dimethylformamide / 18 h / 20 °C

2: trifluoroacetic acid / CH₂Cl₂ / 1 h / 0 °C

3: 58 percent / sodium triacetoxyborohydride; acetic acid / tetrahydrofuran

With sodium tris(acetoxy)borohydride; benzotriazol-1-ol; acetic acid; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; trifluoroacetic acid; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm060683e

Downstream raw materials:

7-fluoro-2-phenyl-4H-chromen-4-one

Refernces