1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-

Base Information

• Chemical Name: 1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-
• CAS No.: 559-94-4
• Molecular Formula: C10H5 F7 O2 S
• Molecular Weight: 322.203
• Hs Code.: 2934999090
• European Community (EC) Number: 671-017-4
• NSC Number: 9187
• DSSTox Substance ID: DTXSID7060332
• Nikkaji Number: J1.603.161E
• Wikidata: Q81985282
• Mol file: 559-94-4.mol

Synonyms:559-94-4;4,4,5,5,6,6,6-Heptafluoro-1-(2-thienyl)-1,3-hexanedione;Perfluorobutyryl-(2-thenoyl)methane;1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-;2-Thenoylperfluorobutyrylmethane;4,4,5,5,6,6,6-heptafluoro-1-(thiophen-2-yl)hexane-1,3-dione;4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione;4,4,5,5,6,6,6-heptafluoro-1-(thien-2-yl)hexane-1,3-dione;(Perfluorobutyryl)-2-thenoylmethane;NSC 9187;Heptafluoro-1-(2-thienyl)-1,3-hexanedione;NSC9187;2-[(Heptafluorobutanoyl)acetyl]thiophene;C10H5F7O2S;SCHEMBL4597769;DTXSID7060332;H-PRO-PHE-METRIFLUOROACTATE;1,3-Dioxo-4,4,5,5,6,6,6-heptafluoro-1-(thien-2-yl)hexane;NSC-9187;C10-H5-F7-O2-S;MFCD00047091;AKOS015852749;PS-11031;CS-0322920;FT-0632391;1, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-;1-(2-Thienyl)-4,4,5,5,6,6,6-heptafluoro-1,3-hexanedione

Chemical Property of 1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-

Chemical Property:

• Appearance/Colour: CLEAR YELLOW LIQUID
• Vapor Pressure: 0.00314mmHg at 25°C
• Melting Point: 214.5°C
• Refractive Index: 1.5005-1.5025
• Boiling Point: 274.7°Cat760mmHg
• PKA: 5.73±0.46(Predicted)
• Flash Point: 119.9°C
• PSA: 62.38000
• Density: 1.52g/cm³
• LogP: 3.72290
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 321.98984771
• Heavy Atom Count: 20
• Complexity: 405

Purity/Quality:

99% ^*data from raw suppliers

4,4,5,5,6,6,6-Heptafluoro-1-(thien-2-yl)hexane-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F

Technology Process of 1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-

There total 2 articles about 1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)- 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: 93.0%

2-Acetylthiophene (88-15-3,97511-16-5) + methyl heptafluorobutyrate (356-24-1) → 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)hexane-1,2-dione (559-94-4)

Guidance literature:

With ethanol; sodium hydride; In tetrahydrofuran; at 0 - 20 ℃; for 5h; Reagent/catalyst; Solvent; Temperature;

DOI:10.3762/bjoc.14.290

Reference yield:

2-Acetylthiophene (88-15-3,97511-16-5) + ethyl heptafluorobutyrate (356-27-4) → 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)hexane-1,2-dione (559-94-4)

Guidance literature:

With diethyl ether; sodium methylate;

DOI:10.1021/ja01154a037

Reference yield: 92.0%

2-[1-(4-fluorophenyl)ethenyl]thiophene (1343477-51-9) + 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)hexane-1,2-dione (559-94-4) → 2,2,3,3,4,4,4-heptafluoro-1-[5-(4-fluorophenyl)-2,5-di(thiophen-2-yl)-4,5-dihydrofuran-3-yl]butan-1-one (1343477-56-4)

Guidance literature:

With manganese(III) triacetate dihydrate; acetic acid; at 60 - 100 ℃; Inert atmosphere;

DOI:10.1016/j.tet.2011.08.098

upstream raw materials:

2-Acetylthiophene

ethyl heptafluorobutyrate

methyl heptafluorobutyrate

Downstream raw materials:

2,2,3,3,4,4,4-heptafluoro-1-[7a-phenyl-2-(2-thienyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]butan-1-one

2-(heptafluoropropyl)-7a-phenyl-3-(2-thienylcarbonyl)octahydro-1-benzofuran-2-yl acetate

2,2,3,3,4,4,4-heptafluoro-1-[5-phenyl-2,5-di(thiophen-2-yl)-4,5-dihydrofuran-3-yl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[5-(4-methylphenyl)-2,5-di(thiophen-2-yl)-4,5-dihydrofuran-3-yl]butan-1-one

Refernces