Hexafluoroacetone semicarbazone

Base Information

• Chemical Name: Hexafluoroacetone semicarbazone
• CAS No.: 400-16-8
• Molecular Formula: C4H3F6N3O
• Molecular Weight: 223.08
• Hs Code.: 2928000090
• NSC Number: 402481
• UNII: F282T7N7QB
• DSSTox Substance ID: DTXSID70193059
• Nikkaji Number: J51.023H
• Mol file: 400-16-8.mol

Synonyms:Hexafluoroacetone semicarbazone;400-16-8;2-Propanone, 1,1,1,3,3,3-hexafluoro-, semicarbazone;F282T7N7QB;NSC-402481;Hydrazinecarboxamide, 2-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)-;NSC 402481;BRN 1797074;Hydrazinecarboxamide, 2-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]-;WLN: FXFFYUNMVZXFFF;UNII-F282T7N7QB;hexafluoro-acetone semicarbazone;1,1,1,3,3,3-HEXAFLUORO-2-PROPANONE SEMICARBAZONE;DTXSID70193059;FPFSPORTAGQQRV-UHFFFAOYSA-N;NSC402481;2-Propanone,1,1,3,3,3-hexafluoro-, semicarbazone;Hydrazinecarboxamide,2,2-trifluoro-1-(trifluoromethyl)ethylidene]-;2-(2,2,2-TRIFLUORO-1-(TRIFLUOROMETHYL)ETHYLIDENE)HYDRAZINECARBOXAMIDE

Chemical Property of Hexafluoroacetone semicarbazone

Chemical Property:

• Melting Point: 153 °C (decomp)
• PKA: 9.10±0.46(Predicted)
• PSA: 67.48000
• Density: 1.73g/cm³
• LogP: 2.22650
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 223.01803070
• Heavy Atom Count: 14
• Complexity: 237

Purity/Quality:

HEXAFLUOROACETONE SEMICARBAZONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=NNC(=O)N)(C(F)(F)F)C(F)(F)F

Technology Process of Hexafluoroacetone semicarbazone

There total 4 articles about Hexafluoroacetone semicarbazone 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: 90.0%

2,2,4,4-Tetrakis(trifluoromethyl)-1,3-dithietane (791-50-4) + hydrazine carboxamide (4426-72-6,51433-48-8,57-56-7) → Hexafluor-aceton-semicarbazon (400-16-8)

Guidance literature:

In N,N-dimethyl-formamide; byproducts: S, (CF3)2CHSH; at 20°C, 4 h;

DOI:10.1246/bcsj.46.3260

Reference yield: 88.0%

(CF3)2C(NHC6H5)NHNHC(O)NH2 (1620-06-0) → Hexafluor-aceton-semicarbazon (400-16-8)

Guidance literature:

heating at 140-160°C (0.5 h) in vac.;

Reference yield: 73.0%

(CF3)2C(OCH3)NHNHC(O)NH2 (1747-06-4) → Hexafluor-aceton-semicarbazon (400-16-8)

Guidance literature:

heating at 120-140°C (40 min) in vac.;

upstream raw materials:

2,2,4,4-Tetrakis(trifluoromethyl)-1,3-dithietane

hydrazine carboxamide

(CF₃)2C(OCH₃)NHNHC(O)NH₂

(CF₃)2C(NHC₆H₅)NHNHC(O)NH₂