7-Fluorochroman-4-one

Base Information

• Chemical Name: 7-Fluorochroman-4-one
• CAS No.: 113209-68-0
• Molecular Formula: C9H7FO2
• Molecular Weight: 166.152
• Hs Code.: 2932999099
• European Community (EC) Number: 663-599-3
• DSSTox Substance ID: DTXSID20562635
• Wikidata: Q72479524
• Mol file: 113209-68-0.mol

Synonyms:7-fluorochroman-4-one;113209-68-0;7-Fluoro-4-chromanone;7-fluoro-2,3-dihydrochromen-4-one;7-fluoro-3,4-dihydro-2H-1-benzopyran-4-one;7-Fluoro-chroman-4-one;MFCD06202344;4H-1-Benzopyran-4-one, 7-fluoro-2,3-dihydro-;7-Fluoro-2,3-dihydro-4H-1-benzopyran-4-one;SCHEMBL569174;DTXSID20562635;HRPULQFHSZKTNA-UHFFFAOYSA-N;7-fluoro-4-chromanone, AldrichCPR;BCP26723;AKOS005146416;AC-6191;CCG-358098;CS-W004859;FS-3252;7-fluoro-2,3-dihydro-4H-chromen-4-one;SY032000;AM20020221;3,4-dihydro-7-fluoro-2H-1-benzopyran-4-one;EN300-135823;I11464;J-519256;Z1198166484

Chemical Property of 7-Fluorochroman-4-one

Chemical Property:

• Vapor Pressure: 0.00347mmHg at 25°C
• Melting Point: 46-50℃
• Refractive Index: 1.539
• Boiling Point: 281.9 °C at 760 mmHg
• Flash Point: 120.5 °C
• PSA: 26.30000
• Density: 1.297 g/cm³
• LogP: 1.79090
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 166.04300762
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

97% ^*data from raw suppliers

7-Fluorochroman-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(C1=O)C=CC(=C2)F

Technology Process of 7-Fluorochroman-4-one

There total 12 articles about 7-Fluorochroman-4-one 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: 90.0%

3-(3-fluorophenoxy)propanoic acid (133077-42-6) → 3,4-dihydro-7-fluoro-2H-1-benzopyran-4-one (113209-68-0)

Guidance literature:

3-(3-fluorophenoxy)propanoic acid; With thionyl chloride; In toluene; for 1.5h; Reflux;

With trifluorormethanesulfonic acid; at -65 - 20 ℃;

DOI:10.1021/acs.jmedchem.5b01609

Reference yield: 71.0%

C11H11FO3 → 3,4-dihydro-7-fluoro-2H-1-benzopyran-4-one (113209-68-0)

Guidance literature:

With toluene-4-sulfonic acid; In ethanol; at 150 ℃; for 3h; Inert atmosphere; Microwave irradiation;

DOI:10.1016/j.ejmech.2014.12.024

Reference yield:

3-(3-fluorophenoxy)propanoic acid (133077-42-6) → 8-fluoro-2,3-dihydro-4-H-1-benzopyran-4-one (111141-00-5) + 3,4-dihydro-7-fluoro-2H-1-benzopyran-4-one (113209-68-0)

Guidance literature:

3-(3-fluorophenoxy)propanoic acid; With thionyl chloride; In toluene; for 17h; Heating / reflux;

With trifluorormethanesulfonic acid; In chloroform; at -65 - 20 ℃;

upstream raw materials:

3-(3-fluorophenoxy)propanoic acid

3-Bromopropionic acid

3-fluorophenol

phosphorus pentachloride

Downstream raw materials:

7-phenylsulfanyl-chroman-4-one

6-cyano-7-(4-(2',3'-dimethylbiphenyl-3-ylcarbamoyl)phenoxy)chroman-4-carboxylic acid

methyl 6-cyano-7-(4-(2',3'-dimethylbiphenyl-3-ylcarbamoyl)phenoxy)chroman-4-carboxylate

methyl 6-cyano-7-(4-(4'-methylbiphenyl-3-ylcarbamoyl)phenoxy)chroman-4-carboxylate