(2Z)-2-(2,2,2-Trifluoro-1-hydroxyethylidene)cyclohexan-1-one

Base Information

• Chemical Name: (2Z)-2-(2,2,2-Trifluoro-1-hydroxyethylidene)cyclohexan-1-one
• CAS No.: 82726-79-2
• Molecular Formula: C8H9 F3 O2
• Molecular Weight: 194.1510696
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID90569752
• Nikkaji Number: J3.135.612A
• Wikidata: Q82456968
• Mol file: 82726-79-2.mol

Synonyms:82726-79-2;DTXSID90569752;(2Z)-2-(2,2,2-Trifluoro-1-hydroxyethylidene)cyclohexan-1-one

Chemical Property of (2Z)-2-(2,2,2-Trifluoro-1-hydroxyethylidene)cyclohexan-1-one

Chemical Property:

• PSA: 37.30000
• LogP: 2.50390
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 194.05546401
• Heavy Atom Count: 13
• Complexity: 253

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)C(=C(C(F)(F)F)O)C1
• Isomeric SMILES: C1CCC(=O)/C(=C(/C(F)(F)F)\O)/C1

Technology Process of (2Z)-2-(2,2,2-Trifluoro-1-hydroxyethylidene)cyclohexan-1-one

There total 8 articles about (2Z)-2-(2,2,2-Trifluoro-1-hydroxyethylidene)cyclohexan-1-one 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: 82.0%

2,2,2-Trifluoro-1-(2-pyrrolidin-1-yl-cyclohex-1-enyl)-ethanone (187726-38-1) → 2-(trifluoroacetyl)cyclohexanone (82726-79-2)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; at 50 ℃; for 2.5h;

DOI:10.1055/s-1997-1501

Reference yield:

sodium 2-(trifluoroacetyl)cyclohexanonate → 2-chloro-2-(trifluoroacetyl)cyclohexanone (1190130-76-7) + 2-(trifluoroacetyl)cyclohexanone (82726-79-2)

Guidance literature:

With sulfuryl dichloride; In chloroform; at 20 ℃; for 20h; Inert atmosphere;

DOI:10.1016/j.tet.2009.06.122

Reference yield:

2-chloro-2-(trifluoroacetyl)cyclohexanone (1190130-76-7) → 4-chloro-2-(trifluoroacetyl)phenol + 2-trifluoroacetylphenol (25666-51-7) + 2-(trifluoroacetyl)cyclohexanone (82726-79-2)

Guidance literature:

2-chloro-2-(trifluoroacetyl)cyclohexanone; With sulfur; at 220 - 230 ℃; for 3.5h;

With sulfuryl dichloride; In dichloromethane; at 20 ℃; for 60h;

DOI:10.1016/j.tet.2009.06.122

upstream raw materials:

2,2,2-Trifluoro-1-(2-pyrrolidin-1-yl-cyclohex-1-enyl)-ethanone

1-(1-Cyclohexen-1-yl)pyrrolidine

2-bromo-2-(trifluoroacetyl)cyclohexanone

2-chloro-2-(trifluoroacetyl)cyclohexanone

Downstream raw materials:

2-bromo-2-(trifluoroacetyl)cyclohexanone

2-chloro-2-(trifluoroacetyl)cyclohexanone

2-trifluoroacetylphenol