Bicyclo[3.2.1]octane-2,4-dione

Base Information

• Chemical Name: Bicyclo[3.2.1]octane-2,4-dione
• CAS No.: 74896-14-3
• Molecular Formula: C8H10O2
• Molecular Weight: 138.166
• European Community (EC) Number: 616-163-1
• DSSTox Substance ID: DTXSID50996388
• Nikkaji Number: J2.716.442K
• Mol file: 74896-14-3.mol

Synonyms:Bicyclo[3.2.1]octane-2,4-dione;74896-14-3;Bicyclo(3.2.1)octane-2,4-dione;MFCD24504246;SCHEMBL125652;DTXSID50996388;2,4-dioxobicyclo[3.2.1]octane;bicyclo[3.2.1]octan-2,4-dione;BCP08517;bicyclo[3,2,1]octane-2,4-dione;EX-A3045;ZCA89614;AKOS025149197;DS-20195;SY300100;CS-0060749;W16850;EN300-7381359

Chemical Property of Bicyclo[3.2.1]octane-2,4-dione

Chemical Property:

• Vapor Pressure: 0.00497mmHg at 25°C
• Melting Point: 123.5 °C
• Boiling Point: 275.8°Cat760mmHg
• PKA: 10.30±0.20(Predicted)
• Flash Point: 102.4°C
• PSA: 34.14000
• Density: 1.191g/cm³
• LogP: 0.94460
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 138.068079557
• Heavy Atom Count: 10
• Complexity: 175

Purity/Quality:

97% ^*data from raw suppliers

Bicyclo[3.2.1]octane-2,4-dione 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2CC1C(=O)CC2=O

Technology Process of Bicyclo[3.2.1]octane-2,4-dione

There total 11 articles about Bicyclo[3.2.1]octane-2,4-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: 84.4%

3-chlorobicyclo[3.2.1]oct-3-en-2-one (51145-45-0) → 1,3-bicyclo[3.2.1]octanedione (74896-14-3)

Guidance literature:

With methanol; potassium cyanide; sodium hydroxide; for 3h; Reagent/catalyst; Concentration; Reflux;

Reference yield: 74.3%

4-hydroxybicyclo[3.2.1]oct-3-en-2-one triethylammonium salt → 1,3-bicyclo[3.2.1]octanedione (74896-14-3)

Guidance literature:

In water; pH=2; Product distribution / selectivity; Acidic conditions;

Reference yield: 73.3%

sodium salt of 4-hydroxybicyclo[3.2.1]oct-3-en-2-one → 1,3-bicyclo[3.2.1]octanedione (74896-14-3)

Guidance literature:

With hydrogenchloride; In water; at 0 ℃; pH=3; Product distribution / selectivity;

upstream raw materials:

4-bromo-bicyclo[3.2.1]oct-3-en-2-one

3-chloro-4-hydroxy-bicyclo[3.2.1]octa-3,6-dien-2-one

3-chlorobicyclo[3.2.1]oct-3-en-2-one

norborn-2-ene

Downstream raw materials:

4-(4-methylsulfonyloxy-2-chlorobenzoyloxy)bicyclo[3,2,1]-3-octen-2-one

4-(3-methoxy-4-methylsulfonyloxy-2-nitrobenzoyloxy)bicyclo[3,2,1]-3-octen-2-one

4-(4-chloro-2-nitrobenzoyloxy)-bicyclo-[3,2,1]-3-octen-2-one

C₁₄H₁₂BrClO₂

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