Ethyl 1-phenyl-1H-pyrazole-3-carboxylate

Base Information

• Chemical Name: Ethyl 1-phenyl-1H-pyrazole-3-carboxylate
• CAS No.: 115315-95-2
• Molecular Formula: C12H12N2O2
• Molecular Weight: 216.23588
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID80423718
• Nikkaji Number: J1.087.523D
• Wikidata: Q82235976
• Mol file: 115315-95-2.mol

Synonyms:Ethyl 1-phenyl-1H-pyrazole-3-carboxylate;115315-95-2;1-Phenyl-1H-pyrazole-3-carboxylic acid ethyl ester;ethyl 1-phenylpyrazole-3-carboxylate;1H-Pyrazole-3-carboxylic acid, 1-phenyl-, ethyl ester;SCHEMBL9681520;DTXSID80423718;HNQSUSPWELMLBU-UHFFFAOYSA-N;MFCD16584325;AKOS022172740;DS-6700;Ethyl1-phenyl-1H-pyrazole-3-carboxylate;CS-0151666;FT-0707761;C71493;EN300-135181;Z417910728

Chemical Property of Ethyl 1-phenyl-1H-pyrazole-3-carboxylate

Chemical Property:

• PSA: 44.12000
• LogP: 2.04900
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 216.089877630
• Heavy Atom Count: 16
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

Ethyl1-Phenyl-1H-pyrazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NN(C=C1)C2=CC=CC=C2

Technology Process of Ethyl 1-phenyl-1H-pyrazole-3-carboxylate

There total 2 articles about Ethyl 1-phenyl-1H-pyrazole-3-carboxylate 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:

(3aS,7aR)-1-Phenyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methano-indazole-3-carboxylic acid ethyl ester → ethyl 1-phenyl-1H-pyrazole-3-carboxylate (115315-95-2)

Guidance literature:

With triethylamine; Product distribution; Heating;

DOI:10.1246/bcsj.57.787

Reference yield:

ethanol (64-17-5) + (3E)-1,1,1-trichloro-4-ethoxybut-3-en-2-one (59938-07-7) + phenylhydrazine hydrochloride (59-88-1) → ethyl 1-phenyl-1H-pyrazole-3-carboxylate (115315-95-2) + ethyl 1-phenyl-1H-pyrazole-5-carboxylate (115315-94-1)

Guidance literature:

for 4h; Yield given; Yields of byproduct given. Title compound not separated from byproducts; Heating;

DOI:10.1002/jhet.5570360133

Reference yield: 57.0%

benzaldehyde (100-52-7) + ethyl 1-phenyl-1H-pyrazole-3-carboxylate (115315-95-2) → ethyl 1-(2-benzoylphenyl)-1H-pyrazole-3-carboxylate

Guidance literature:

With tert.-butylhydroperoxide; palladium(II) trifluoroacetate; In 1,2-dichloro-ethane; at 90 ℃; for 12h; Inert atmosphere;

DOI:10.1016/j.cclet.2018.09.022

upstream raw materials:

ethanol

(3E)-1,1,1-trichloro-4-ethoxybut-3-en-2-one

phenylhydrazine hydrochloride

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