1-(4-Chlorophenyl)-4-phenylbutane-1,4-dione

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-4-phenylbutane-1,4-dione
• CAS No.: 60721-33-7
• Molecular Formula: C16H13ClO2
• Molecular Weight: 272.731
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID80507325
• Nikkaji Number: J1.750.957H
• Mol file: 60721-33-7.mol

Synonyms:60721-33-7;1-(4-Chlorophenyl)-4-phenylbutane-1,4-dione;DTXSID80507325;AKOS015966005

Chemical Property of 1-(4-Chlorophenyl)-4-phenylbutane-1,4-dione

Chemical Property:

• Vapor Pressure: 6.48E-08mmHg at 25°C
• Melting Point: 110 °C
• Refractive Index: 1.583
• Boiling Point: 439.2°C at 760 mmHg
• Flash Point: 185.2°C
• PSA: 34.14000
• Density: 1.21g/cm³
• LogP: 4.18580
• Storage Temp.: 2-8°C
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 272.0604073
• Heavy Atom Count: 19
• Complexity: 313

Purity/Quality:

99% ^*data from raw suppliers

1-(4-Chlorophenyl)-4-phenylbutane-1,4-dione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)CCC(=O)C2=CC=C(C=C2)Cl

Technology Process of 1-(4-Chlorophenyl)-4-phenylbutane-1,4-dione

There total 29 articles about 1-(4-Chlorophenyl)-4-phenylbutane-1,4-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: 86.0%

3-benzoylacrylic acid (583-06-2) + 4-chlorobenzaldehyde (104-88-1) → 1-(4-chlorophenyl)-4-phenylbutane-1,4-dione (60721-33-7)

Guidance literature:

With sodium carbonate; triethylamine; 3,4-dimethyl-5-(2-hydroxyethyl)thiazolium iodide; In ethanol; at 80 ℃; for 6h;

Reference yield: 76.0%

ADC113 (331238-93-8) + α-bromoacetophenone (70-11-1) → 1-(4-chlorophenyl)-4-phenylbutane-1,4-dione (60721-33-7)

Guidance literature:

With potassium carbonate; ethyl acetate; In water; for 8h; Schlenk technique; Heating;

DOI:10.1002/ejoc.201800680

Reference yield: 62.0%

1-chloroacetophenone (532-27-4,108321-66-0,164322-25-2) + C20H33ClOSn → 1-(4-chlorophenyl)-4-phenylbutane-1,4-dione (60721-33-7)

Guidance literature:

With zinc(II) chloride; In tetrahydrofuran; at 40 ℃; for 4h;

DOI:10.1021/ja0258172

upstream raw materials:

2-benzoyl-4-(4-chloro-phenyl)-4-oxo-butyric acid ethyl ester

2-(4-chloro-benzoyl)-4-oxo-4-phenyl-butyric acid ethyl ester

1-styrenyloxytrimethylsilane

C₁₄H₁₁ClIO⁽¹⁺⁾*BF₄^(1-)

Downstream raw materials:

(3-benzoylnaphthalen-2-yl)(4-chlorophenyl)methanone

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