5-(heptafluoropropyl)-3-phenyl-1H-pyrazole

Base Information

• Chemical Name: 5-(heptafluoropropyl)-3-phenyl-1H-pyrazole
• CAS No.: 54864-78-7
• Molecular Formula: C12H7 F7 N2
• Molecular Weight: 312.19
• Hs Code.: 2933199090
• European Community (EC) Number: 671-274-2
• DSSTox Substance ID: DTXSID90379292
• Nikkaji Number: J674.532F
• Wikidata: Q82169025
• Mol file: 54864-78-7.mol

Synonyms:54864-78-7;3(5)-Heptafluoropropyl-5(3)-phenylpyrazole;3-(Perfluoropropyl)-5-phenyl-1H-pyrazole;5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole;3-(heptafluoro-1-propyl)-5-phenylpyrazole;5-(heptafluoropropyl)-3-phenyl-1H-pyrazole;3-(Heptafluoro-n-propyl)-5-phenylpyrazole;3(5)-Nonafluorobutyl-5(3)-phenylpyrazole;3-(heptafluoropropyl)-5-phenyl-1H-pyrazole;DTXSID90379292;MFCD00155844;AKOS007930592;FS-4510;FT-0613780;3-(heptafluoro-1-propyl)-5-(phenyl)pyrazole;A830386

Chemical Property of 5-(heptafluoropropyl)-3-phenyl-1H-pyrazole

Chemical Property:

• Vapor Pressure: 0.000501mmHg at 25°C
• Melting Point: 85 °C
• Boiling Point: 323.2°C at 760 mmHg
• Flash Point: 149.3°C
• PSA: 28.68000
• Density: 1.454g/cm³
• LogP: 4.36610
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 312.04974537
• Heavy Atom Count: 21
• Complexity: 363

Purity/Quality:

99% ^*data from raw suppliers

3-(Perfluoropropyl)-5-phenyl-1H-pyrazole 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=C2)C(C(C(F)(F)F)(F)F)(F)F

Technology Process of 5-(heptafluoropropyl)-3-phenyl-1H-pyrazole

There total 5 articles about 5-(heptafluoropropyl)-3-phenyl-1H-pyrazole 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: 96.0%

3,3,4,4,5,5,6,6,6-Nonafluoro-1-phenyl-1-hexyne (66249-23-8) → 3-perfluoropropyl-5-phenyl-1H-pyrazole (54864-78-7)

Guidance literature:

With hydrazine hydrate; In ethanol; for 2h; Heating;

DOI:10.1016/0022-1139(95)03250-H

Reference yield: 86.0%

4,4,5,5,6,6,6-heptafluoro-1-phenyl-hexane-1,3-dione (53580-21-5) → 3-perfluoropropyl-5-phenyl-1H-pyrazole (54864-78-7)

Guidance literature:

With hydrogenchloride; hydrazine; In methanol; at 60 ℃; for 3h; Heating;

Reference yield: 44.0%

1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane (423-39-2) + 1-chlorostyrene (618-34-8) → 3-perfluoropropyl-5-phenyl-1H-pyrazole (54864-78-7)

Guidance literature:

1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane; 1-chlorostyrene; With oxygen; bis(tri-n-butyltin); In benzene; for 5h; Irradiation;

With hydrazinium monoacetate; In ethanol; for 2h; Heating;

DOI:10.1016/S0040-4039(00)01871-2

upstream raw materials:

4,4,5,5,6,6,6-heptafluoro-1-phenyl-hexane-1,3-dione

3,3,4,4,5,5,6,6,6-Nonafluoro-1-phenyl-1-hexyne

1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane

1-chlorostyrene

Downstream raw materials:

5-(heptafluoropropyl)-1-methyl-3-phenyl-1H-pyrazole

3-(heptafluoropropyl)-1-methyl-5-phenyl-1H-pyrazole

4-Bromo-3-heptafluoropropyl-5-phenyl-1H-pyrazole

3-(3-Heptafluoropropyl-5-phenyl-pyrazol-1-yl)-propionitrile

Refernces

• 1、 Ohkoshi, Masanori,Yoshida, Masato,Matsuyama, Haruo,Iyoda, Masahiko. "Novel synthesis of perfluoroalkylated heterocyclic compounds from α-chlorostyrenes via perfluoroalkylated α,β-unsaturated ketones". . p. 33 - 36. Retrieved 2007/10/03.
• 2、 Peglion, Jean-Louis,Pastor, Raphael-Emile,Cambon, Aime-Roger. "Synthese des F-alkylpyrazoles: Identification par RMN de 19F et comparaison avec les homologues hydrocarbones". . p. 309 - 315. Retrieved 2007/10/02.