1,1,1-Trifluorohexane-2,4-dione

Base Information

• Chemical Name: 1,1,1-Trifluorohexane-2,4-dione
• CAS No.: 400-54-4
• Molecular Formula: C6H7 F3 O2
• Molecular Weight: 168.116
• Hs Code.: 29147000
• European Community (EC) Number: 206-924-2
• DSSTox Substance ID: DTXSID1059945
• Nikkaji Number: J102.271G
• Wikidata: Q81989011
• Mol file: 400-54-4.mol

Synonyms:1,1,1-Trifluorohexane-2,4-dione;400-54-4;1,1,1-Trifluoro-2,4-hexanedione;2,4-Hexanedione, 1,1,1-trifluoro-;EINECS 206-924-2;MFCD00051306;1,1,1-Trifluorohexan-2,4-dione;SCHEMBL1948056;DTXSID1059945;1,1,1-trifluoro-2,4-hexane-dione;1,1,1-trifluoro-hexane-2,4-dione;STK400190;1,1,1,-Trifluoro-2,4-hexanedione;AKOS004115272;CS-15891;BB 0262683;CS-0063873;1,1,1-Trifluoro-2,4-hexanedione, AldrichCPR;D73304

Chemical Property of 1,1,1-Trifluorohexane-2,4-dione

Chemical Property:

• Vapor Pressure: 0.0409mmHg at 25°C
• Refractive Index: 1.3931-1.3951
• Boiling Point: 144.1°Cat760mmHg
• Flash Point: 39.4°C
• PSA: 34.14000
• Density: 1.216g/cm³
• LogP: 1.48700
• Storage Temp.: Flammables area
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 168.03981395
• Heavy Atom Count: 11
• Complexity: 171

Purity/Quality:

98%min ^*data from raw suppliers

1,1,1-Trifluorohexane-2,4-dione ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 10-36
• Safety Statements: 16-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CC(=O)C(F)(F)F

Technology Process of 1,1,1-Trifluorohexane-2,4-dione

There total 2 articles about 1,1,1-Trifluorohexane-2,4-dione 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:

ethyl trifluoroacetate, (383-63-1) + butanone (78-93-3) → propionyltrifluoroacetone (400-54-4)

Guidance literature:

With diethyl ether; sodium ethanolate;

DOI:10.1021/ja01163a038

Reference yield:

2,2,2-trifluoroethyl trifluoroacetate (407-38-5) + butanone (78-93-3) → propionyltrifluoroacetone (400-54-4)

Guidance literature:

butanone; With n-butyllithium; 1,1,1,3,3,3-hexamethyl-disilazane; In tetrahydrofuran; hexane; at -78 ℃; for 0.583333h; Inert atmosphere;

2,2,2-trifluoroethyl trifluoroacetate; In tetrahydrofuran; hexane; at -78 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1002/adsc.201600980

Reference yield: 82.0%

propionyltrifluoroacetone (400-54-4) + 1,2-diamino-benzene (95-54-5) → (Z)-4-(2-aminoanilino)-1,1,1-trifluoro-3-hexen-2-one (1312954-13-4)

Guidance literature:

With triethyl borate; In acetonitrile; at 20 ℃; for 0.25h;

DOI:10.1016/j.jfluchem.2011.03.018

upstream raw materials:

ethyl trifluoroacetate,

butanone

2,2,2-trifluoroethyl trifluoroacetate

Downstream raw materials:

propionyl fluoride

2,3,3,3-tetrafluoro-propene

1-diazo-2-butanone

trifluoroacetic acid

Refernces

• 1、 -. "THIAZOLOPYRIMIDINONES AS MODULATORS OF NMDA RECEPTOR ACTIVITY". Paragraph 0299. . Retrieved 2015/04/28.