2-[(2-Bromophenyl)methyl]cyclohexane-1,3-dione

Base Information

• Chemical Name: 2-[(2-Bromophenyl)methyl]cyclohexane-1,3-dione
• CAS No.: 134079-02-0
• Molecular Formula: C13H13BrO2
• Molecular Weight: 281.149
• DSSTox Substance ID: DTXSID70564068
• Wikidata: Q82448652
• Mol file: 134079-02-0.mol

Synonyms:134079-02-0;2-[(2-Bromophenyl)methyl]cyclohexane-1,3-dione;DTXSID70564068

Chemical Property of 2-[(2-Bromophenyl)methyl]cyclohexane-1,3-dione

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 280.00989
• Heavy Atom Count: 16
• Complexity: 272

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)C(C(=O)C1)CC2=CC=CC=C2Br

Technology Process of 2-[(2-Bromophenyl)methyl]cyclohexane-1,3-dione

There total 2 articles about 2-[(2-Bromophenyl)methyl]cyclohexane-1,3-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: 64.0%

1,3-cylohexanedione (504-02-9) + 1-Bromo-2-bromomethyl-benzene (3433-80-5) → 2-(2-bromobenzyl)-cyclohexane-1,3-dione (134079-02-0)

Guidance literature:

With potassium hydroxide; In water; at 20 ℃; for 120h; pH=12;

DOI:10.1016/j.tet.2004.06.094

Reference yield: 58.0%

1,3-cylohexanedione (504-02-9) + ortho-bromobenzaldehyde (6630-33-7) → 2-(2-bromobenzyl)-cyclohexane-1,3-dione (134079-02-0)

Guidance literature:

With diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; L-proline; In dichloromethane; at 25 ℃;

DOI:10.1002/asia.201100171

Reference yield: 95.0%

S-difluoromethyl-S-phenyl-2,4,6-trimethoxyphenylsulfonium tetrafluoroborate + 2-(2-bromobenzyl)-cyclohexane-1,3-dione (134079-02-0) → 2-(2-bromobenzyl)-3-(difluoromethoxy)cyclohex-2-enone

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; at 0 ℃; for 0.333333h;

DOI:10.1016/j.cclet.2019.03.036

upstream raw materials:

1,3-cylohexanedione

1-Bromo-2-bromomethyl-benzene

ortho-bromobenzaldehyde

Downstream raw materials:

2-(2-Bromobenzyl)-3-oxocyclohex-1-en-1-yl triflate

2-(2-bromobenzyl)-3-ethoxycyclohex-2-en-1-one

ethyl (1S,2R,5S,7S,8R,4'S)-7-(2-bromobenzyl)-8-(2',2'-dimethyl-1',3'-dioxolan-4'-yl)-2-ethoxy-6-oxotricyclo[3.2.1.0^2,7]octane-1-carboxylate

2-[(2-bromophenyl)methyl]-2-cyclohexenone

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