6-methoxy-2-phenyl-4H-thiochromen-4-one

Base Information

• Chemical Name: 6-methoxy-2-phenyl-4H-thiochromen-4-one
• CAS No.: 789-98-0
• Molecular Formula: C16H12O2S
• Molecular Weight: 268.3303
• NSC Number: 364353
• DSSTox Substance ID: DTXSID101000129
• Wikidata: Q82993539
• ChEMBL ID: CHEMBL418641

Synonyms:789-98-0;4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-;6-methoxy-2-phenyl-4H-thiochromen-4-one;BRN 0219006;6-methoxy-2-phenylthiochromen-4-one;NSC364353;1-Thioflavone, 6-methoxy-;5-18-02-00259 (Beilstein Handbook Reference);CHEMBL418641;NQJDVDOBFJHBKX-UHFFFAOYSA-N;DTXSID101000129;NSC 364353;NSC-364353;6-Methoxy-2-phenyl-4H-1-benzothiopyran-4-one

Chemical Property of 6-methoxy-2-phenyl-4H-thiochromen-4-one

Chemical Property:

• Vapor Pressure: 5.24E-08mmHg at 25°C
• Boiling Point: 441.9°C at 760 mmHg
• Flash Point: 223.3°C
• Density: 1.267g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 268.05580079
• Heavy Atom Count: 19
• Complexity: 371

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC2=C(C=C1)SC(=CC2=O)C3=CC=CC=C3

Technology Process of 6-methoxy-2-phenyl-4H-thiochromen-4-one

There total 13 articles about 6-methoxy-2-phenyl-4H-thiochromen-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: 96.0%

4-Methoxybenzenethiol (696-63-9) + ethyl 3-oxo-3-phenylpropionate (94-02-0) → 4H-2-phenyl-6-methoxybenzothiapyrone (789-98-0)

Guidance literature:

With PPA; at 90 - 100 ℃; for 0.5h;

DOI:10.1021/jm960008c

Reference yield: 71.0%

(Z)-3-(4-Methoxy-phenylsulfanyl)-3-phenyl-acryloyl chloride (84144-49-0) → 4H-2-phenyl-6-methoxybenzothiapyrone (789-98-0)

Guidance literature:

With aluminium trichloride; In dichloromethane; for 1h; Ambient temperature;

DOI:10.1021/ja00342a041

Reference yield: 37.0%

1-[(1,1-dimethylethyl)thio]-4-methoxybenzene (7205-64-3) + ethyl 3-oxo-3-phenylpropionate (94-02-0) → 4H-2-phenyl-6-methoxybenzothiapyrone (789-98-0)

Guidance literature:

With PPA; at 90 - 100 ℃; for 1h;

DOI:10.1055/s-1984-30890

upstream raw materials:

β-(4-methoxy-phenylsulfanyl)-cinnamic acid

ethyl (Z)-3-((4-methoxyphenyl)thio)cinnamate

4-Methoxybenzenethiol

ethyl 3-oxo-3-phenylpropionate

Downstream raw materials:

6-Methoxy-1,1-dioxo-2-phenyl-1H-1λ⁶-thiochromen-4-one

6-hydroxy-2-phenyl-4H-1-thiobenzopyran-4-one

5-Chloromethyl-6-methoxy-2-phenyl-thiochromen-4-one

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