(5E)-3a-chloro-5-(chloromethylidene)-4,4-dimethoxy-6a-methyl-6H-cyclopenta[c]pyrrole-1,3-dione

Base Information

• Chemical Name: (5E)-3a-chloro-5-(chloromethylidene)-4,4-dimethoxy-6a-methyl-6H-cyclopenta[c]pyrrole-1,3-dione
• CAS No.: 94323-92-9
• Molecular Formula: C₁₁H₁₃Cl₂NO₄
• Molecular Weight: 294.135
• NSC Number: 354702
• DSSTox Substance ID: DTXSID30420459

Synonyms:NSC354702;94323-92-9;DTXSID30420459;NSC-354702

Chemical Property of (5E)-3a-chloro-5-(chloromethylidene)-4,4-dimethoxy-6a-methyl-6H-cyclopenta[c]pyrrole-1,3-dione

Chemical Property:

• Vapor Pressure: 9.24E-08mmHg at 25°C
• Boiling Point: 434.8°Cat760mmHg
• Flash Point: 216.7°C
• Density: 1.43g/cm³
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 293.0221633
• Heavy Atom Count: 18
• Complexity: 460

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CC(=CCl)C(C1(C(=O)NC2=O)Cl)(OC)OC
• Isomeric SMILES: CC12C/C(=C\Cl)/C(C1(C(=O)NC2=O)Cl)(OC)OC

Technology Process of (5E)-3a-chloro-5-(chloromethylidene)-4,4-dimethoxy-6a-methyl-6H-cyclopenta[c]pyrrole-1,3-dione

There total 5 articles about (5E)-3a-chloro-5-(chloromethylidene)-4,4-dimethoxy-6a-methyl-6H-cyclopenta[c]pyrrole-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: 49.0%

3a,5-endo-6-trichloro-6a-ethoxy-4,4-dimethoxy-3-methyl-3,5-methanohexahydrocyclopentapyrrol-2(1H)-one (94294-32-3) → 3a-chloro-(E)-5-(chloromethylene)-4,4-dimethoxy-6a-methyl-cis-tetrahydrocyclopentapyrrole-1,3(2H,3aH)-dione (94323-92-9)

Guidance literature:

With oxalic acid; In water;

DOI:10.1021/jo00212a022

Reference yield: 4.3%

1,4,5,6-tetrachloro-7,7-dimethoxy-exo-2-methylbicyclo<2.2.1>hept-5-ene-endo-2-carboxamide (94294-31-2) → 3a-chloro-(E)-5-(chloromethylene)-4,4-dimethoxy-6a-methyl-cis-tetrahydrocyclopentapyrrole-1,3(2H,3aH)-dione (94323-92-9) + 3a,5-endo-6-trichloro-6a-ethoxy-4,4-dimethoxy-3-methyl-3,5-methanohexahydrocyclopentapyrrol-2(1H)-one (94294-32-3)

Guidance literature:

With potassium hydroxide; In ethanol; water; for 72h; Heating;

DOI:10.1021/jo00203a030

Reference yield:

5,5-dimethoxy-1,2,3,4-tetrachlorocyclopentadiene (2207-27-4) → 3a-chloro-(E)-5-(chloromethylene)-4,4-dimethoxy-6a-methyl-cis-tetrahydrocyclopentapyrrole-1,3(2H,3aH)-dione (94323-92-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 24 percent / ethanol / 72 h / Heating

2: 77 percent / NaOEt / Heating; other base, var. solvents and reagents

3: KOH / ethanol; H₂O / Heating

With potassium hydroxide; sodium ethanolate; In ethanol; water;

DOI:10.1021/jo00203a030

upstream raw materials:

3a,5-endo-6-trichloro-6a-ethoxy-4,4-dimethoxy-3-methyl-3,5-methanohexahydrocyclopentapyrrol-2(1H)-one

1,4,5,6-tetrachloro-7,7-dimethoxy-exo-2-methylbicyclo<2.2.1>hept-5-ene-endo-2-carboxamide

5,5-dimethoxy-1,2,3,4-tetrachlorocyclopentadiene

7,7-dimethoxy-2-exo-methyl-1,4,5,6-tetrachlorobicyclo<2.2.1>hept-5-ene-2-endo-carbonitrile

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