4-Phenylcyclohex-3-en-1-one

Base Information

• Chemical Name: 4-Phenylcyclohex-3-en-1-one
• CAS No.: 51171-71-2
• Molecular Formula: C12H12O
• Molecular Weight: 172.227
• Hs Code.: 2914399090
• DSSTox Substance ID: DTXSID00546579
• Nikkaji Number: J573.496G
• Wikidata: Q82424452
• Mol file: 51171-71-2.mol

Synonyms:4-phenylcyclohex-3-en-1-one;51171-71-2;4-phenyl-3-cyclohexen-1-one;4-Phenyl-cyclohex-3-enone;SCHEMBL10198086;DTXSID00546579;VPDOJRAQWOKHHU-UHFFFAOYSA-N;BCA17171;AKOS017516132;BS-28842;2,5-Dihydro[1,1'-biphenyl]-4(3H)-one;A828475

Chemical Property of 4-Phenylcyclohex-3-en-1-one

Chemical Property:

• Vapor Pressure: 0.00104mmHg at 25°C
• Boiling Point: 301.6°C at 760 mmHg
• Flash Point: 128.3°C
• PSA: 17.07000
• Density: 1.087g/cm³
• LogP: 2.82300
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 172.088815002
• Heavy Atom Count: 13
• Complexity: 221

Purity/Quality:

99% ^*data from raw suppliers

4-Phenylcyclohex-3-en-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=CCC1=O)C2=CC=CC=C2

Technology Process of 4-Phenylcyclohex-3-en-1-one

There total 22 articles about 4-Phenylcyclohex-3-en-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: 93.0%

4-phenyl-1,4-cyclohexadien-1-yl trimethylsilyl ether (475644-60-1) → 4-phenyl-3-cyclohexen-1-one (51171-71-2)

Guidance literature:

With aq. acid;

DOI:10.1055/s-2002-32592

Reference yield: 92.0%

4-hydroxy-4-phenyl-cyclohexanone ethylene ketal (94112-58-0) → 4-phenyl-3-cyclohexen-1-one (51171-71-2)

Guidance literature:

With trifluoroacetic acid; at 20 ℃; for 0.5h;

DOI:10.1021/jacs.8b04642

Reference yield: 85.0%

cyclohexanedione monoethylene ketal (4746-97-8) + phenylmagnesium bromide (100-58-3) → 4-phenyl-3-cyclohexen-1-one (51171-71-2)

Guidance literature:

cyclohexanedione monoethylene ketal; phenylmagnesium bromide; In tetrahydrofuran; at 0 - 20 ℃; for 1h;

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 4h;

DOI:10.1016/j.tetlet.2019.03.037

upstream raw materials:

(+/-)-trans-2-bromo-4-phenyl-cyclohexanone

chloroform-d1

4-acetyl-4-phenylcyclohexanone

2-phenyl-5-oxo-hexanal

Downstream raw materials:

4-hydroxy-1-phenylcyclohexene

C₁₃H₁₇N

1-methyl-4-phenyl-3-cyclohexenol

2-amino-6-phenyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide