4-Bromo-2,2,5,5-tetramethyl-1,3-cyclohexanedione

Base Information

• Chemical Name: 4-Bromo-2,2,5,5-tetramethyl-1,3-cyclohexanedione
• CAS No.: 42221-72-7
• Molecular Formula: C₁₀H₁₅BrO₂
• Molecular Weight: 247.132
• DSSTox Substance ID: DTXSID901239607

Synonyms:4-Bromo-2,2,5,5-tetramethyl-1,3-cyclohexanedione;SCHEMBL18224138;DTXSID901239607;42221-72-7

Chemical Property of 4-Bromo-2,2,5,5-tetramethyl-1,3-cyclohexanedione

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 246.02554
• Heavy Atom Count: 13
• Complexity: 266

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(CC(=O)C(C(=O)C1Br)(C)C)C

Technology Process of 4-Bromo-2,2,5,5-tetramethyl-1,3-cyclohexanedione

There total 3 articles about 4-Bromo-2,2,5,5-tetramethyl-1,3-cyclohexanedione 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: 91.0%

C10H19BrO2 (1083309-00-5) → (3S,4S)-4-bromo-3-hydroxy-2,2,5,5-tetramethylcyclohexanone (1083308-99-9) + 4-bromo-2,2,5,5-tetramethylcyclohexane-1,3-dione (42221-72-7)

Guidance literature:

With Jones reagent; In acetone; at 0 ℃; for 0.75h;

DOI:10.1039/b808695h

Reference yield: 75.0%

2,2,5,5-tetramethylcyclohexa-1,3-dione (702-50-1) → 4-bromo-2,2,5,5-tetramethylcyclohexane-1,3-dione (42221-72-7)

Guidance literature:

With bromine; In tetrachloromethane; at 20 ℃;

DOI:10.1016/S0040-4039(00)82293-5

Reference yield: 2.0%

trans-4,6-dibromo-2,2,5,5-tetramethylcyclohexane-1,3-dione → 1-bromo-3,3,6,6-tetramethylbicyclo[3.1.0]hexane-2,4-dione + 4-bromo-2,2,5,5-tetramethylcyclohexane-1,3-dione (42221-72-7) + cis-4,6-dibromo-2,2,5,5-tetramethylcyclohexane-1,3-dione (69016-33-7)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; at -78 - 20 ℃; for 4h;

DOI:10.1016/j.tetlet.2009.03.001

upstream raw materials:

2,2,5,5-tetramethylcyclohexa-1,3-dione

C₁₀H₁₉BrO₂

Downstream raw materials:

cis-Chrysanthemic acid

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