Ethyl 3,3,3-trichloro-2-(2,4,5-trimethylphenyl)propanoate

Base Information

• Chemical Name: Ethyl 3,3,3-trichloro-2-(2,4,5-trimethylphenyl)propanoate
• CAS No.: 88858-99-5
• Molecular Formula: C₁₄H₁₇Cl₃O₂
• Molecular Weight: 323.647
• NSC Number: 97638
• DSSTox Substance ID: DTXSID60294685

Synonyms:88858-99-5;ethyl 3,3,3-trichloro-2-(2,4,5-trimethylphenyl)propanoate;NSC97638;DTXSID60294685;NSC-97638

Chemical Property of Ethyl 3,3,3-trichloro-2-(2,4,5-trimethylphenyl)propanoate

Chemical Property:

• Vapor Pressure: 4.55E-06mmHg at 25°C
• Boiling Point: 383°Cat760mmHg
• Flash Point: 138.7°C
• Density: 1.249g/cm³
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 322.029413
• Heavy Atom Count: 19
• Complexity: 314

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3,3,3-trichloro-2-(2,4,5-trimethylphenyl)propanoate

There total 3 articles about Ethyl 3,3,3-trichloro-2-(2,4,5-trimethylphenyl)propanoate 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:

rac.-4-Trichlormethyl-2,4,5-trimethylcyclohexadien-(2,5)-on (16214-72-5,16214-73-6,90920-19-7) + ethoxyethynylmagnesium bromide (36678-63-4) → rac.-α-(2,4,5-Trimethyl-phenyl)-β,β,β-trichlorpropionsaeureethylester (88858-99-5)

Guidance literature:

In diethyl ether; benzene;

DOI:10.1021/jo01032a008

Reference yield:

rac.-cis-(2H-2'-CH3)-<4'-Trichlormethyl-2',4',5'-trimethyl-cyclohexadien-(2',5')-yliden>-essigesaeureethylester (16214-75-8) → rac.-α-(2,4,5-Trimethyl-phenyl)-β,β,β-trichlorpropionsaeureethylester (88858-99-5)

Guidance literature:

Irradiation;

DOI:10.1021/jo01270a033

Reference yield:

(-)-cis-(2H-2'-CH3)-<4'-Trichlormethyl-2',4',5'-trimethyl-cyclohexadien-(2',5')-yliden>-essigesaeureethylester → rac.-α-(2,4,5-Trimethyl-phenyl)-β,β,β-trichlorpropionsaeureethylester (88858-99-5)

Guidance literature:

With (thermolysis); at 85 ℃; Kinetics;

DOI:10.1021/jo01270a033

upstream raw materials:

rac.-4-Trichlormethyl-2,4,5-trimethylcyclohexadien-(2,5)-on

ethoxyethynylmagnesium bromide

rac.-cis-(2H-2'-CH3)-<4'-Trichlormethyl-2',4',5'-trimethyl-cyclohexadien-(2',5')-yliden>-essigesaeureethylester

Downstream raw materials:

α-(2,4,5-Trimethylphenyl)-β,β-dichloracrylsaeure

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