Mollisin

Base Information

• Chemical Name: Mollisin
• CAS No.: 667-92-5
• Molecular Formula: C14H10Cl2O4
• Molecular Weight: 313.1328
• NSC Number: 244389
• DSSTox Substance ID: DTXSID80216849
• Nikkaji Number: J12.476A
• Wikidata: Q77510447
• Metabolomics Workbench ID: 106583
• Mol file: 667-92-5.mol

Synonyms:mollisin

Chemical Property of Mollisin

Chemical Property:

• Vapor Pressure: 3.79E-14mmHg at 25°C
• Boiling Point: 582.1°Cat760mmHg
• Flash Point: 305.8°C
• PSA: 71.44000
• Density: 1.491g/cm³
• LogP: 3.01230
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 311.9956142
• Heavy Atom Count: 20
• Complexity: 497

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C2C(=O)C=C(C(=O)C2=C1C(=O)C(Cl)Cl)C)O

Technology Process of Mollisin

There total 5 articles about Mollisin 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: 71.0%

8-(2,2-dichloroacetyl)-5-methoxy-2,7-dimethylnaphthalene-1,4-dione (896-82-2) → mollisin (667-92-5)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; for 0.0833333h; Inert atmosphere;

DOI:10.1002/ejoc.201301088

Reference yield:

3,6-dimethylnaphthalene-1,8-diol (945-40-4) → mollisin (667-92-5)

Guidance literature:

Multi-step reaction with 6 steps

1.1: potassium carbonate / acetone / 32 h / Inert atmosphere; Reflux

2.1: propionic acid; bromine / 2.5 h / 0 °C / Inert atmosphere

3.1: n-butyllithium / tetrahydrofuran; hexane / 0.25 h / -78 °C / Inert atmosphere

3.2: 16 h / -78 - 25 °C / Inert atmosphere

4.1: aluminum (III) chloride / dichloromethane / 16 h / -30 - 25 °C / Inert atmosphere

5.1: acetic acid; potassium hexacyanoferrate(III); dihydrogen peroxide / water / 1 h / 45 °C

6.1: aluminum (III) chloride / dichloromethane / 0.08 h / Inert atmosphere

With aluminum (III) chloride; n-butyllithium; dihydrogen peroxide; bromine; potassium carbonate; acetic acid; propionic acid; potassium hexacyanoferrate(III); In tetrahydrofuran; hexane; dichloromethane; water; acetone; 4.1: |Friedel-Crafts Acylation;

DOI:10.1002/ejoc.201301088

Reference yield:

1,8-dimethoxy-3,6-dimethylnaphthalene → mollisin (667-92-5)

Guidance literature:

Multi-step reaction with 5 steps

1.1: propionic acid; bromine / 2.5 h / 0 °C / Inert atmosphere

2.1: n-butyllithium / tetrahydrofuran; hexane / 0.25 h / -78 °C / Inert atmosphere

2.2: 16 h / -78 - 25 °C / Inert atmosphere

3.1: aluminum (III) chloride / dichloromethane / 16 h / -30 - 25 °C / Inert atmosphere

4.1: acetic acid; potassium hexacyanoferrate(III); dihydrogen peroxide / water / 1 h / 45 °C

5.1: aluminum (III) chloride / dichloromethane / 0.08 h / Inert atmosphere

With aluminum (III) chloride; n-butyllithium; dihydrogen peroxide; bromine; acetic acid; propionic acid; potassium hexacyanoferrate(III); In tetrahydrofuran; hexane; dichloromethane; water; 3.1: |Friedel-Crafts Acylation;

DOI:10.1002/ejoc.201301088

upstream raw materials:

3,6-dimethylnaphthalene-1,8-diol

8-(2,2-dichloroacetyl)-5-methoxy-2,7-dimethylnaphthalene-1,4-dione

Refernces