2-Bromo-4-methylcyclohexan-1-one

Base Information

• Chemical Name: 2-Bromo-4-methylcyclohexan-1-one
• CAS No.: 27579-55-1
• Molecular Formula: C7H11BrO
• Molecular Weight: 191.068
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID80500210
• Nikkaji Number: J23.546F
• Mol file: 27579-55-1.mol

Synonyms:2-Bromo-4-methylcyclohexan-1-one;27579-55-1;2-Bromo-4-methylcyclohexanone;2-bromo-4-methyl-cyclohexanone;SCHEMBL4196358;DTXSID80500210;ZGKHYOAPWMMURT-UHFFFAOYSA-N;CBA57955;AKOS011019968;CS-0267402;EN300-190852

Chemical Property of 2-Bromo-4-methylcyclohexan-1-one

Chemical Property:

• PSA: 17.07000
• LogP: 2.13900
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 189.99933
• Heavy Atom Count: 9
• Complexity: 122

Purity/Quality:

97% ^*data from raw suppliers

2-Bromo-4-methylcyclohexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC(=O)C(C1)Br
• Uses: 2-Bromo-4-methylcyclohexanone is a versatile reactant used in the first enantioselective synthesis of (-)-Microcionin 2. Also used as a reactant in synthetic preparation of (hydroxymethyl)benzopsoralens and (diethylaminomethyl)benzopsoralens with some antiproliferative activity.

Technology Process of 2-Bromo-4-methylcyclohexan-1-one

There total 4 articles about 2-Bromo-4-methylcyclohexan-1-one 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: 85.0%

1-methylcyclohexan-4-one (589-92-4) → 2-bromo-4-methylcyclohexanone (27579-55-1)

Guidance literature:

With ammonium cerium(IV) nitrate; at 25 - 28 ℃; for 3h;

DOI:10.1071/CH07061

Reference yield: 85.0%

4-methyl-1-(trimethylsilyloxy)-1-cyclohexene (38671-78-2) → 2-bromo-4-methylcyclohexanone (27579-55-1)

Guidance literature:

With bromine;

DOI:10.1021/jo00162a037

Reference yield:

water (7732-18-5) + bromine (7726-95-6) + iodine (7553-56-2,12190-71-5,8031-47-8) + 1-methylcyclohexan-4-one (589-92-4) → 2-bromo-4-methylcyclohexanone (27579-55-1)

Guidance literature:

im CO₂-Strom;

upstream raw materials:

1-methylcyclohexan-4-one

4-methyl-1-(trimethylsilyloxy)-1-cyclohexene

water

bromine

Downstream raw materials:

4-methyl-2-phenoxy-cyclohexanone

4-methyl-2-cyclohexenone

(+/-)-4-methyl-cyclohexane-1,2-dione-(E,E)-dioxime

2-(m-tolylthio)-4-methylcyclohexanone