4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-

Base Information

• Chemical Name: 4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
• CAS No.: 789-78-6
• Molecular Formula: C16H12O2S
• Molecular Weight: 268.3303
• NSC Number: 364540
• DSSTox Substance ID: DTXSID401000128
• Wikidata: Q82993538
• ChEMBL ID: CHEMBL59932

Synonyms:7-Methoxythioflavone;4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-;789-78-6;1-Thioflavone, 7-methoxy-;NSC364540;BRN 1250743;Oprea1_035774;CHEMBL59932;MUMCJGWCGQZTNA-UHFFFAOYSA-N;DTXSID401000128;AKOS024255050;NSC 364540;NSC-364540;7-Methoxy-2-phenyl-4H-thiochromen-4-one #;7-Methoxy-2-phenyl-4H-1-benzothiopyran-4-one;Thiochroman-4-one, 2,3-dehydro-7-methoxy-2-phenyl-

Chemical Property of 4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-

Chemical Property:

• Vapor Pressure: 5.83E-08mmHg at 25°C
• Boiling Point: 440.6°C at 760 mmHg
• Flash Point: 222.3°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:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=C(C=C1)C(=O)C=C(S2)C3=CC=CC=C3

Technology Process of 4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-

There total 2 articles about 4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl- 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: 92.0%

3-methoxybenzenethiol (15570-12-4) + ethyl 3-oxo-3-phenylpropionate (94-02-0) → 7-methoxy-1-thioflavone (789-78-6) + 5-methoxy-2-phenylthiochromen-4-one (86406-07-7)

Guidance literature:

With PPA; at 90 - 100 ℃; for 0.5h;

DOI:10.1021/jm960008c

Reference yield:

→ 7-methoxy-1-thioflavone (789-78-6)

Guidance literature:

aus 3-Methoxy-thiophenol, Benzoylessigester/ Polyphosphorsaeure;

Reference yield: 95.0%

7-methoxy-1-thioflavone (789-78-6) → 7-hydroxy-2-phenylthiochromen-4-one (91827-20-2)

Guidance literature:

With boron tribromide; In dichloromethane; for 0.5h; Ambient temperature;

DOI:10.1021/jm960008c

upstream raw materials:

3-methoxybenzenethiol

ethyl 3-oxo-3-phenylpropionate

Downstream raw materials:

7-hydroxy-2-phenylthiochromen-4-one

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

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