(Z)-2,3-Dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-4H-1-benzothiopyran-4-one

Base Information

• Chemical Name: (Z)-2,3-Dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-4H-1-benzothiopyran-4-one
• CAS No.: 130689-05-3
• Molecular Formula: C₁₈H₁₄O₄S
• Molecular Weight: 326.373
• Mol file: 130689-05-3.mol

Synonyms:130689-05-3;BRN 3625959;(Z)-2,3-Dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-4H-1-benzothiopyran-4-one;4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-, (Z)-;(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one;(Z)-2,3-Dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-4H-1-benzo thiopyran-4-one;LS-41402;(3Z)-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-thiochroman-4-one;4H-1-benzothiopyran-4-one, 3-(1,3-benzodioxol-5-ylmethylene)-2,3-dihydro-6-methoxy-, (3Z)-

Chemical Property of (Z)-2,3-Dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-4H-1-benzothiopyran-4-one

Chemical Property:

• Vapor Pressure: 1.05E-11mmHg at 25°C
• Boiling Point: 539.5°Cat760mmHg
• Flash Point: 282.6°C
• PSA: 70.06000
• Density: 1.387g/cm³
• LogP: 3.79590
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 326.06128010
• Heavy Atom Count: 23
• Complexity: 491

Purity/Quality:

(Z)-2,3-DIHYDRO-3-(1,3-BENZODIOXOL-5-YLMETHYLENE)-6-METHOXY-4H-1-BENZO THIOPYRAN-4-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=C(C=C1)SCC(=CC3=CC4=C(C=C3)OCO4)C2=O
• Isomeric SMILES: COC1=CC2=C(C=C1)SC/C(=C\C3=CC4=C(C=C3)OCO4)/C2=O

Technology Process of (Z)-2,3-Dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-4H-1-benzothiopyran-4-one

There total 1 articles about (Z)-2,3-Dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-4H-1-benzothiopyran-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: 21.7%

piperonal (120-57-0,30024-74-9) + 6-methoxy-2,3-dihydro-4H-thiochromen-4-one (13735-11-0) → 3-[1-Benzo[1,3]dioxol-5-yl-meth-(Z)-ylidene]-6-methoxy-thiochroman-4-one (130689-05-3)

Guidance literature:

With hydrogenchloride; In ethanol; for 0.0833333h; Ambient temperature;

DOI:10.1016/0223-5234(90)90010-Z

Reference yield: 31.7%

methanol (67-56-1) + 3-[1-Benzo[1,3]dioxol-5-yl-meth-(Z)-ylidene]-6-methoxy-thiochroman-4-one (130689-05-3) + malononitrile (109-77-3) → 1-Benzo[1,3]dioxol-5-yl-3,6-dimethoxy-10H-9-thia-4-aza-phenanthrene-2-carbonitrile (115091-90-2)

Guidance literature:

With sodium hydroxide; for 16h;

DOI:10.1016/0223-5234(91)90033-J

upstream raw materials:

piperonal

6-methoxy-2,3-dihydro-4H-thiochromen-4-one

Downstream raw materials:

1-Benzo[1,3]dioxol-5-yl-3,6-dimethoxy-10H-9-thia-4-aza-phenanthrene-2-carbonitrile