2-Phenylethyl trichloroacetate

Base Information

• Chemical Name: 2-Phenylethyl trichloroacetate
• CAS No.: 71965-07-6
• Molecular Formula: C10H9 Cl3 O2
• Molecular Weight: 267.539
• European Community (EC) Number: 276-227-6
• NSC Number: 6009
• DSSTox Substance ID: DTXSID70222252
• Nikkaji Number: J318.819A
• Wikidata: Q83100445
• Mol file: 71965-07-6.mol

Synonyms:2-Phenylethyl trichloroacetate;71965-07-6;2-phenylethyl 2,2,2-trichloroacetate;EINECS 276-227-6;Trichloroacetic acid, 2-phenylethyl ester;2-Phenylethyl trichloroacetate #;DTXSID70222252;NSC6009;NSC 6009;NSC-6009;Trichloroacetic acid phenethyl ester;Acetic acid, trichloro-, 2-phenylethyl ester

Chemical Property of 2-Phenylethyl trichloroacetate

Chemical Property:

• Vapor Pressure: 0.000542mmHg at 25°C
• Boiling Point: 312.1°C at 760 mmHg
• Flash Point: 123.4°C
• PSA: 26.30000
• Density: 1.386g/cm³
• LogP: 3.14250
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 265.966813
• Heavy Atom Count: 15
• Complexity: 207

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Phenylethyl trichloroacetate

There total 1 articles about 2-Phenylethyl trichloroacetate 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:

2-phenylethanol (60-12-8) + trifluoroacetyl chloride (76-02-8) → trichloro-acetic acid phenethyl ester (71965-07-6)

Guidance literature:

at 20 ℃;

Reference yield: 65.0%

trichloro-acetic acid phenethyl ester (71965-07-6) + acetone (67-64-1) → 2,2-Dichloro-3-hydroxy-3-methyl-butyric acid phenethyl ester

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide; In tetrahydrofuran; at 0 ℃; for 0.5h;

DOI:10.1021/jo9803838

Reference yield:

trichloro-acetic acid phenethyl ester (71965-07-6) → phenylacetaldehyde (122-78-1) + chloral (75-87-6)

Guidance literature:

at 240 ℃;

upstream raw materials:

2-phenylethanol

trifluoroacetyl chloride

Downstream raw materials:

phenylacetaldehyde

chloral