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

Base Information

• Chemical Name: 5-(difluoromethyl)-3-phenyl-1H-pyrazole
• CAS No.: 122980-86-3
• Molecular Formula: C10H8 F2 N2
• Molecular Weight: 194.18
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID20357942
• Wikidata: Q82138145
• Mol file: 122980-86-3.mol

Synonyms:122980-86-3;5-(difluoromethyl)-3-phenyl-1H-pyrazole;3-(difluoromethyl)-5-phenyl-1H-pyrazole;3(5)-Difluoromethyl-5(3)-phenylpyrazole;MFCD04039285;DTXSID20357942;XLSJJOUDHYYMBG-UHFFFAOYSA-N;BBL100009;STL510944;AKOS003673275;3(5)-Difluoromethyl-5(3)phenylpyrazole;MS-20269;CS-0359606

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

Chemical Property:

• PSA: 28.68000
• LogP: 3.01430
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 194.06555459
• Heavy Atom Count: 14
• Complexity: 181

Purity/Quality:

99%min. ^*data from raw suppliers

3(5)-Difluoromethyl-5(3)-phenylpyrazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 2 articles about 5-(difluoromethyl)-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: 82.0%

1,1-difluoro-4-phenylbut-3-yn-2-one (117710-72-2) → 3-(difluoromethyl)-5-phenyl-1H-pyrazole (122980-86-3)

Guidance literature:

With hydrazine; In benzene; Heating;

DOI:10.1016/S0040-4039(01)93708-6

Reference yield: 68.0%

1-styrenyloxytrimethylsilane (13735-81-4) + C4H7F3N(1+)*BF4(1-) → 3-(difluoromethyl)-5-phenyl-1H-pyrazole (122980-86-3)

Guidance literature:

1-styrenyloxytrimethylsilane; C₄H₇F₃N⁽¹⁺⁾*BF₄^(1-); With pyridine; In acetonitrile; at 0 - 20 ℃; for 1h; Inert atmosphere; Schlenk technique;

With hydrazine hydrate; In acetonitrile; at 50 ℃; for 18h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.5b02184

upstream raw materials:

1,1-difluoro-4-phenylbut-3-yn-2-one

1-styrenyloxytrimethylsilane