Ethyl 8-(4-chlorophenyl)-8-oxooctanoate

Base Information

• Chemical Name: Ethyl 8-(4-chlorophenyl)-8-oxooctanoate
• CAS No.: 198064-91-4
• Molecular Formula: C16H21ClO3
• Molecular Weight: 296.79
• DSSTox Substance ID: DTXSID40446983
• Wikidata: Q82265746
• Mol file: 198064-91-4.mol

Synonyms:ETHYL 8-(4-CHLOROPHENYL)-8-OXOOCTANOATE;198064-91-4;MFCD01320187;SCHEMBL7460876;DTXSID40446983;AKOS016023123;ETHYL8-(4-CHLOROPHENYL)-8-OXOOCTANOATE

Chemical Property of Ethyl 8-(4-chlorophenyl)-8-oxooctanoate

Chemical Property:

• Vapor Pressure: 9.36E-07mmHg at 25°C
• Boiling Point: 404.6°C at 760 mmHg
• Flash Point: 148°C
• PSA: 43.37000
• Density: 1.105g/cm³
• LogP: 4.42640
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 296.1179222
• Heavy Atom Count: 20
• Complexity: 296

Purity/Quality:

97% ^*data from raw suppliers

Ethyl8-(4-chlorophenyl)-8-oxooctanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCCCCC(=O)C1=CC=C(C=C1)Cl

Technology Process of Ethyl 8-(4-chlorophenyl)-8-oxooctanoate

There total 1 articles about Ethyl 8-(4-chlorophenyl)-8-oxooctanoate 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: 90.0%

ethyl 8-chloro-8-oxooctanoate (14113-02-1) + chlorobenzene (108-90-7) → ethyl 8-(4-chlorophenyl)-8-oxooctanoate (198064-91-4)

Guidance literature:

With aluminium trichloride; at 20 ℃;

DOI:10.1248/cpb.51.565

Reference yield:

ethyl 8-(4-chlorophenyl)-8-oxooctanoate (198064-91-4) → 7-bromo-8-(4-chloro-phenyl)-8-oxo-octanoic acid ethyl ester (198064-93-6)

Guidance literature:

With bromine; In dichloromethane; at 20 ℃;

DOI:10.1248/cpb.51.565

Reference yield:

ethyl 8-(4-chlorophenyl)-8-oxooctanoate (198064-91-4) → 4-(4-chlorophenyl)-2-(2-methyl-1-imidazolyl)-5-oxazolehexanol (198064-70-9)

Guidance literature:

Multi-step reaction with 7 steps

1: Br₂ / CH₂Cl₂ / 20 °C

2: HCO₂Na / methanol / Heating

3: pyridine / tetrahydrofuran / 20 °C

4: 87 percent / NH₄OAc; AcOH / Heating

5: 70 percent / POCl₃; pyridine / 125 °C

6: 87 percent / K₂CO₃ / dimethylformamide / 120 - 130 °C

7: 90 percent / LAH / tetrahydrofuran / 0 °C

With pyridine; lithium aluminium tetrahydride; ammonium acetate; bromine; sodium formate; potassium carbonate; acetic acid; trichlorophosphate; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1248/cpb.51.565

upstream raw materials:

ethyl 8-chloro-8-oxooctanoate

chlorobenzene

Downstream raw materials:

7-bromo-8-(4-chloro-phenyl)-8-oxo-octanoic acid ethyl ester

8-(4-chloro-phenyl)-7-hydroxy-8-oxo-octanoic acid ethyl ester

ethyl 6-[2-chloro-4-(4-chlorophenyl)-5-oxazolyl]hexanoate

ethyl 6-[4-(4-chlorophenyl)-2-oxo-2,3-dihydro-5-oxazolyl]hexanoate

Refernces