7-Hydroxy-3-methyl-4-phenylcoumarin

Base Information

• Chemical Name: 7-Hydroxy-3-methyl-4-phenylcoumarin
• CAS No.: 54431-13-9
• Molecular Formula: C16H12 O3
• Molecular Weight: 252.26
• Hs Code.: 2932209090
• European Community (EC) Number: 624-114-0
• DSSTox Substance ID: DTXSID30420590
• Wikidata: Q82231887
• Mol file: 54431-13-9.mol

Synonyms:7-Hydroxy-3-methyl-4-phenylcoumarin;54431-13-9;7-Hydroxy-3-methyl-4-phenyl-2H-chromen-2-one;7-hydroxy-3-methyl-4-phenylchromen-2-one;3-methyl-7-oxidanyl-4-phenyl-chromen-2-one;DTXSID30420590;AKOS015914514;7-Hydroxy-3-methyl-4-phenylcoumarin, 98%;FT-0657817;7-hydroxy-3-methyl-4-phenyl-1-benzopyran-2-one;7-HYDROXY-3-METHYL-4-PHENYLCOUMARIN 98;A830176

Chemical Property of 7-Hydroxy-3-methyl-4-phenylcoumarin

Chemical Property:

• Vapor Pressure: 4.54E-09mmHg at 25°C
• Melting Point: 223-228 °C(lit.)
• Boiling Point: 459.7°C at 760 mmHg
• PKA: 7.91±0.20(Predicted)
• Flash Point: 200.6°C
• PSA: 50.44000
• Density: 1.289g/cm³
• LogP: 3.47400
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 252.078644241
• Heavy Atom Count: 19
• Complexity: 393

Purity/Quality:

98%,99%, ^*data from raw suppliers

7-HYDROXY-3-METHYL-4-PHENYLCOUMARIN 95.00% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=C(C=C(C=C2)O)OC1=O)C3=CC=CC=C3

Technology Process of 7-Hydroxy-3-methyl-4-phenylcoumarin

There total 2 articles about 7-Hydroxy-3-methyl-4-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: 80.0%

recorcinol (108-46-3) + ethyl 2-benzoylpropionate (10488-87-6) → 7-hydroxy-3-methyl-4-phenyl-2H-chromen-2-one (54431-13-9)

Guidance literature:

With sulfuric acid; trifluoroacetic acid; at 20 ℃; for 4h;

DOI:10.1021/jm049535j

Reference yield:

→ 7-hydroxy-3-methyl-4-phenyl-2H-chromen-2-one (54431-13-9)

Guidance literature:

7-Propoxy-3-methyl-4-phenyl-cumarin, HCl;

Reference yield: 83.0%

7-hydroxy-3-methyl-4-phenyl-2H-chromen-2-one (54431-13-9) + methyl iodide (74-88-4) → 7-methoxy-3-methyl-4-phenyl-2H-chromen-2-one (22321-96-6)

Guidance literature:

7-hydroxy-3-methyl-4-phenyl-2H-chromen-2-one; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.333333h;

methyl iodide; With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 5h;

DOI:10.1021/jm049535j

upstream raw materials:

recorcinol

ethyl 2-benzoylpropionate

Downstream raw materials:

7-methoxy-3-methyl-4-phenyl-2H-chromen-2-one

3-(bromomethyl)-7-methoxy-4-phenyl-2H-chromen-2-one

4-(3-methyl-2-oxo-4-phenyl-2H-chromen-7-yloxy)phthalonitrile

3-(3-methyl-2-oxo-4-phenyl-2H-chromen-7-yloxy)phthalonitrile