3-Phenylcoumarin

Base Information

• Chemical Name: 3-Phenylcoumarin
• CAS No.: 955-10-2
• Molecular Formula: C15H10 O2
• Molecular Weight: 222.243
• Hs Code.: 2932209090
• European Community (EC) Number: 213-473-5
• NSC Number: 14860
• UNII: WV24YNY4AU
• DSSTox Substance ID: DTXSID50241860
• Nikkaji Number: J80.041D
• Wikidata: Q27292893
• Metabolomics Workbench ID: 74354
• ChEMBL ID: CHEMBL510349
• Mol file: 955-10-2.mol

Synonyms:3-Phenylcoumarin;3-Phenyl-2H-chromen-2-one;955-10-2;3-phenylchromen-2-one;Coumarin, 3-phenyl-;3-phenyl-chromen-2-one;2H-1-Benzopyran-2-one, 3-phenyl-;3-Phenyl-2-benzopyrone;NSC14860;UNII-WV24YNY4AU;WV24YNY4AU;MLS000677581;EINECS 213-473-5;NSC 14860;NSC-14860;SMR000271743;AI3-08084;3-PHENYL-2-CHROMENONE;3-Phenylcumarin;cid_70385;SCHEMBL177366;3-phenyl-1-benzopyran-2-one;CHEMBL510349;3-Phenyl-2H-chromen-2-one #;BDBM96220;DTXSID50241860;HMS2592D13;NKX-2083;MFCD00016963;STK830409;AKOS000277048;NCGC00245655-01;CS-0325623;FT-0740410;10.14272/HWDSXZLYIKESML-UHFFFAOYSA-N;doi:10.14272/HWDSXZLYIKESML-UHFFFAOYSA-N;SR-01000395193;SR-01000395193-1;Q27292893

Chemical Property of 3-Phenylcoumarin

Chemical Property:

• Vapor Pressure: 9.94E-07mmHg at 25°C
• Boiling Point: 403.8°Cat760mmHg
• Flash Point: 170.2°C
• PSA: 30.21000
• Density: 1.239g/cm³
• LogP: 3.46000
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 222.068079557
• Heavy Atom Count: 17
• Complexity: 326

Purity/Quality:

98%min ^*data from raw suppliers

3-Phenyl-2H-chromen-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC3=CC=CC=C3OC2=O

Technology Process of 3-Phenylcoumarin

There total 144 articles about 3-Phenylcoumarin 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: 98.0%

phenylacetic acid (103-82-2) + salicylaldehyde (90-02-8) → 3-phenylcumarin (955-10-2)

Guidance literature:

With N-[(dichlorophosphinoyloxy)methylene]-N-methylmethanammonium chloride; triethylamine; In dichloromethane; 1.) room temp., 5 min, 2.) 60 deg C, 30 min;

DOI:10.1055/s-1986-31877

Reference yield: 98.0%

salicylaldehyde (90-02-8) + phenylacetyl chloride (103-80-0) → 3-phenylcumarin (955-10-2)

Guidance literature:

With tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate; In benzene; for 4h; Ambient temperature;

Reference yield: 96.0%

salicylaldehyde (90-02-8) + 1-(1H-benzo[d][1,2,3]triazol-1-yl)-2-phenylethan-1-one (30516-21-3) → 3-phenylcumarin (955-10-2)

Guidance literature:

With triethylamine; In neat (no solvent); at 20 ℃; for 0.0833333h; Reagent/catalyst; Sonication;

DOI:10.1021/acscombsci.6b00055

upstream raw materials:

piperidine

phenylacetonitrile

salicylaldehyde

ethanol

Downstream raw materials:

3-(2-hydroxy-phenyl)-2-phenyl-acrylonitrile

3-phenyl-2H-1-benzopyran-2-ol

3-(2-hydroxy-phenyl)-2-phenyl-propionic acid

Z-3-(o-methoxyphenyl)-2-phenyl propenoic acid