1-[4-(2-Chloroethoxy)phenyl]-2-phenylethanone

Base Information

• Chemical Name: 1-[4-(2-Chloroethoxy)phenyl]-2-phenylethanone
• CAS No.: 19561-95-6
• Molecular Formula: C16H15ClO2
• Molecular Weight: 274.747
• DSSTox Substance ID: DTXSID20394695
• Mol file: 19561-95-6.mol

Synonyms:1-[4-(2-chloroethoxy)phenyl]-2-phenylethanone;19561-95-6;1-[4-(2-chloroethoxy)phenyl]-2-phenyl-ethanone;1-[4-(2-Chloroethoxy)phenyl]-2-phenylethan-1-one;SCHEMBL5725796;DTXSID20394695;AKOS030240300;FT-0664684

Chemical Property of 1-[4-(2-Chloroethoxy)phenyl]-2-phenylethanone

Chemical Property:

• Vapor Pressure: 9.81E-08mmHg at 25°C
• Melting Point: 104-106°C
• Boiling Point: 434°C at 760 mmHg
• Flash Point: 173.9°C
• PSA: 26.30000
• Density: 1.176g/cm³
• LogP: 3.72960
• Storage Temp.: -20°C, Inert atmosphere
• Solubility.: Chloroform (Soluble), Methanol (Slightly)
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 274.0760574
• Heavy Atom Count: 19
• Complexity: 266

Purity/Quality:

97% ^*data from raw suppliers

1-[4-(2-Chloroethoxy)phenyl]-2-phenylethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(=O)C2=CC=C(C=C2)OCCCl
• Uses: 1-[4-(2-Chloroethoxy)phenyl]-2-phenylethanone (cas# 19561-95-6) is a compound useful in organic synthesis.

Technology Process of 1-[4-(2-Chloroethoxy)phenyl]-2-phenylethanone

There total 2 articles about 1-[4-(2-Chloroethoxy)phenyl]-2-phenylethanone 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: 68.0%

phenylacetic acid (103-82-2) + 2-chloroethoxybenzene (622-86-6) → 1-<4-(2-chloroethoxy)phenyl>-2-phenylethanone (19561-95-6)

Guidance literature:

With trifluoroacetic anhydride; at 20 ℃;

Reference yield:

→ 1-<4-(2-chloroethoxy)phenyl>-2-phenylethanone (19561-95-6)

Guidance literature:

/BRN= 873430/, /BRN= 968816/;

Reference yield: 89.0%

1-<4-(2-chloroethoxy)phenyl>-2-phenylethanone (19561-95-6) + ethylmagnesium bromide (925-90-6) → 2-(4-(2-chloroethoxy)phenyl)-1-phenylbutan-2-ol

Guidance literature:

In tetrahydrofuran; diethyl ether; Inert atmosphere; Reflux;

upstream raw materials:

phenylacetic acid

2-chloroethoxybenzene

Downstream raw materials:

<3,3,4,4,4-2H5>-1-<4-(2-chloroethoxy)phenyl>-2-phenyl1-butanone

-tamoxifen

<3,3,4,4,4-2H5>-(Z)-1-<4-(2-chloroethoxy)phenyl>-1,2-diphenyl-1-butene

1-[4-(2-Imidazol-1-yl-ethoxy)phenyl]-2-phenylethanone

Refernces

Synthesis of -tamoxifen; A Mechanistic Probe of Tamoxifen Induced Hepatic DNA Adduct Formation

10.1002/jlcr.2580340810

The research aimed to investigate the mechanism of tamoxifen-induced hepatic DNA adduct formation by synthesizing a tamoxifen derivative with a fully deuterated ethyl group, known as [D5-ethyl]-tamoxifen. The purpose was to probe the mechanism by which tamoxifen forms covalent DNA adducts, which is believed to be a consequence of liver cancer in rats and has implications for its use as a breast cancer preventative agent. The researchers hypothesized that cytochrome P-450 mediated α-oxidation of the ethyl group in tamoxifen is the key step in forming electrophilic alkylating agents capable of DNA adduct formation. The synthesis involved several chemicals, including 1-[4-(2-chloroethoxy)phenyl]-2-phenylethanone, sodium hydride, [D5]-iodoethane, phenyllithium, and dimethylamine, among others. The study concluded with the successful preparation of [D5-ethyl]-tamoxifen, which allows for the measurement of DNA adducts through 32P-postlabelling experiments, providing a tool to further understand the metabolic pathways and potential carcinogenic effects of tamoxifen.

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