2-Bromo-4-phenylcyclohexan-1-one

Base Information

• Chemical Name: 2-Bromo-4-phenylcyclohexan-1-one
• CAS No.: 1079-68-1
• Molecular Formula: C12H13BrO
• Molecular Weight: 253.139
• DSSTox Substance ID: DTXSID70531836
• Nikkaji Number: J1.089.506E
• Mol file: 1079-68-1.mol

Synonyms:2-bromo-4-phenylcyclohexan-1-one;1079-68-1;Cyclohexanone, 2-broMo-4-phenyl-;2-Bromo-4-phenylcyclohexanone;SCHEMBL3460426;cyclohexanone,2-bromo-4-phenyl-;DTXSID70531836;ZBWHAEPVTLBSAG-UHFFFAOYSA-N;AKOS011020206

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

Chemical Property:

• PSA: 17.07000
• LogP: 3.28670
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 252.01498
• Heavy Atom Count: 14
• Complexity: 208

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC(=O)C(CC1C2=CC=CC=C2)Br

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

There total 3 articles about 2-Bromo-4-phenylcyclohexan-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:

1-phenyl-4-cyclohexanone (4894-75-1) → (+/-)-trans-2-bromo-4-phenyl-cyclohexanone (1079-68-1,25139-90-6)

Guidance literature:

With tetrachloromethane; N-Bromosuccinimide; dibenzoyl peroxide;

DOI:10.1021/ja01520a040

Reference yield:

2-chloro-4-phenylcyclohexanone → 2-bromo-4-phenylcyclohexanone (1079-68-1)

Guidance literature:

Multi-step reaction with 2 steps

1: tris(2,2'-bipyridyl)ruthenium dichloride; 1,5-dimethoxynaphthalene; ascorbic acid / methanol; water / 24 h / Inert atmosphere; Irradiation

2: N-Bromosuccinimide; toluene-4-sulfonic acid / tetrachloromethane / 12 h / 80 °C

With N-Bromosuccinimide; tris(2,2'-bipyridyl)ruthenium dichloride; 1,5-dimethoxynaphthalene; toluene-4-sulfonic acid; ascorbic acid; In methanol; tetrachloromethane; water;

DOI:10.1021/jo102239x

Reference yield:

→ 2-bromo-4-phenylcyclohexanone (1079-68-1)

Guidance literature:

upstream raw materials:

1-phenyl-4-cyclohexanone

Downstream raw materials:

4-phenylcyclohex-2-en-1-one

4-phenyl-3-cyclohexen-1-one

4-hydroxy-1-phenylcyclohexene

1-phenyl-4-cyclohexanone