4-Phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

Base Information

• Chemical Name: 4-Phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• CAS No.: 2679-19-8
• Molecular Formula: C₁₄H₁₂O₃
• Molecular Weight: 228.247
• Hs Code.: 2932999099
• NSC Number: 78385
• DSSTox Substance ID: DTXSID30949599
• Nikkaji Number: J55.436G
• Mol file: 2679-19-8.mol

Synonyms:4-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;2679-19-8;NSC 78385;3-Phenyl-4-cyclohexene-1,2-dicarboxylic anhydride;NSC78385;4-Cyclohexene-1,2-dicarboxylic anhydride, 3-phenyl-;NCIOpen2_004245;4-Cyclohexene-1, 3-phenyl-;SCHEMBL10620196;WLN: T56 BVOV GUTJ FR;DTXSID30949599;NSC-78385

Chemical Property of 4-Phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

Chemical Property:

• Vapor Pressure: 6.3E-07mmHg at 25°C
• Boiling Point: 409.8°C at 760 mmHg
• Flash Point: 201°C
• PSA: 43.37000
• Density: 1.252g/cm³
• LogP: 2.04590
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 228.078644241
• Heavy Atom Count: 17
• Complexity: 366

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C=CC(C2C1C(=O)OC2=O)C3=CC=CC=C3

Technology Process of 4-Phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

There total 5 articles about 4-Phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione 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: 68.0%

maleic anhydride (108-31-6) + (E)-buta-1,3-dienylbenzene (16939-57-4) → 3-phenyl-cis-1,2,3,6-tetrahydrophthalic anhydride (2679-19-8,57677-56-2)

Guidance literature:

In toluene; for 16h; Heating;

DOI:10.1021/ma0353078

Reference yield:

maleic anhydride (108-31-6) + (E)-buta-1,3-dienylbenzene (16939-57-4) → 4-phenyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione (2679-19-8)

Guidance literature:

In 1,4-dioxane; at 30 ℃; Yield given;

Reference yield:

maleic anhydride (108-31-6) + buta-1,3-dien-1-ylbenzene (1515-78-2) → 4-phenyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione (2679-19-8)

Guidance literature:

upstream raw materials:

maleic anhydride

(E)-buta-1,3-dienylbenzene

buta-1,3-dien-1-ylbenzene

Downstream raw materials:

biphenyl-2,3-dicarboxylic acid anhydride

C₂₁H₁₈N₂O₄

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