Ethyl 4-(1H-pyrazol-1-YL)benzoate

Base Information

• Chemical Name: Ethyl 4-(1H-pyrazol-1-YL)benzoate
• CAS No.: 143426-47-5
• Molecular Formula: C12H12 N2 O2
• Molecular Weight: 216.239
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID00359580
• Nikkaji Number: J648.455G
• Wikidata: Q82140854
• Mol file: 143426-47-5.mol

Synonyms:143426-47-5;ETHYL 4-(1H-PYRAZOL-1-YL)BENZOATE;Ethyl 4-(1-Pyrazolyl)benzoate;ethyl 4-pyrazol-1-ylbenzoate;Benzoic acid, 4-(1H-pyrazol-1-yl)-, ethyl ester;MFCD05994003;Ethyl4-(1-Pyrazolyl)benzoate;SCHEMBL1363765;DTXSID00359580;OJGQSNIJSFGVJG-UHFFFAOYSA-N;AMY16885;AKOS002310330;4-pyrazol-1-yl benzoic acid ethyl ester;AS-31562;SY003680;CS-0313703;FT-0721583;A884933

Chemical Property of Ethyl 4-(1H-pyrazol-1-YL)benzoate

Chemical Property:

• Vapor Pressure: 0.000139mmHg at 25°C
• Refractive Index: 1.574
• Boiling Point: 333.2°C at 760 mmHg
• Flash Point: 155.3°C
• PSA: 44.12000
• Density: 1.15g/cm³
• LogP: 2.04900
• Storage Temp.: 2-8°C
• 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: 237

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-(1h-pyrazol-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N2C=CC=N2

Technology Process of Ethyl 4-(1H-pyrazol-1-YL)benzoate

There total 6 articles about Ethyl 4-(1H-pyrazol-1-YL)benzoate 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: 99.0%

NH-pyrazole (288-13-1) + 4-iodobenzoic acid ethyl ester (51934-41-9) → 4-pyrazol-1-yl-benzoic acid ethyl ester (143426-47-5)

Guidance literature:

With caesium carbonate; copper(I) oxide; In N,N-dimethyl-formamide; at 100 ℃; for 18h;

DOI:10.1002/adsc.200700408

Reference yield: 93.0%

NH-pyrazole (288-13-1) + Ethyl 4-bromobenzoate (5798-75-4) → 4-pyrazol-1-yl-benzoic acid ethyl ester (143426-47-5)

Guidance literature:

With caesium carbonate; copper(II) oxide; iron(III)-acetylacetonate; In N,N-dimethyl-formamide; at 90 ℃; for 30h;

DOI:10.1002/anie.200603173

Reference yield: 91.0%

4-(1H-pyrazol-1-yl)benzoic acid (16209-00-0) + ethanol (64-17-5) → 4-pyrazol-1-yl-benzoic acid ethyl ester (143426-47-5)

Guidance literature:

4-(1H-pyrazol-1-yl)benzoic acid; ethanol; With sulfuric acid; at 20 ℃; Reflux;

With sodium hydrogencarbonate; In ethanol; water; ethyl acetate;

upstream raw materials:

4-(1H-pyrazol-1-yl)benzoic acid

ethanol

NH-pyrazole

4-fluorobenzoic acid ethyl ester

Downstream raw materials:

1-(4-hydroxymethylphenyl)-1H-pyrazole

4-(1H-pyrazol-1-yl)benzaldehyde

4-(1H-pyrazol-1-yl)phenylmethyl chloride

2-(4-(1H-pyrazol-1-yl)phenyl)acetonitrile