Ethyl 2-(1H-pyrazol-1-YL)benzoate

Base Information

• Chemical Name: Ethyl 2-(1H-pyrazol-1-YL)benzoate
• CAS No.: 146139-53-9
• Molecular Formula: C12H12N2O2
• Molecular Weight: 216.239
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID80576798
• Wikidata: Q82466665
• Mol file: 146139-53-9.mol

Synonyms:ETHYL 2-(1H-PYRAZOL-1-YL)BENZOATE;146139-53-9;Ethyl 2-(1-Pyrazolyl)benzoate;ethyl 2-pyrazol-1-ylbenzoate;Benzoic acid, 2-(1H-pyrazol-1-yl)-, ethyl ester;SCHEMBL6609867;DTXSID80576798;YVKARBPILHRMPP-UHFFFAOYSA-N;MFCD10574970;AKOS022183585;AS-50707;SY005348;ETHYL2-(1H-PYRAZOL-1-YL)BENZOATE;CS-0324332;P10929;A884549

Chemical Property of Ethyl 2-(1H-pyrazol-1-YL)benzoate

Chemical Property:

• Vapor Pressure: 7.11E-05mmHg at 25°C
• Boiling Point: 343.3°C at 760 mmHg
• Flash Point: 161.4°C
• PSA: 44.12000
• Density: 1.15g/cm³
• LogP: 2.04900
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 216.089877630
• Heavy Atom Count: 16
• Complexity: 245

Purity/Quality:

97% ^*data from raw suppliers

Ethyl2-(1H-pyrazol-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 24/25-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=CC=C1N2C=CC=N2

Technology Process of Ethyl 2-(1H-pyrazol-1-YL)benzoate

There total 4 articles about Ethyl 2-(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: 67.0%

NH-pyrazole (288-13-1) + ethyl 2-iodobenzoate (1829-28-3) → 1-(2'-ethoxycarbonylphenyl)pyrazole (146139-53-9)

Guidance literature:

With copper(I) oxide; caesium carbonate; In N,N-dimethyl-formamide; at 20 - 100 ℃; for 18h; Inert atmosphere;

DOI:10.1039/c9cc07710c

Reference yield:

2-(1H-pyrazol-1-yl)benzoic acid (55317-53-8) + ethanol (64-17-5) → 1-(2'-ethoxycarbonylphenyl)pyrazole (146139-53-9)

Guidance literature:

With sulfuric acid;

Reference yield:

2-fluoro-benzoic acid ethyl ester (443-26-5) → 1-(2'-ethoxycarbonylphenyl)pyrazole (146139-53-9)

Guidance literature:

With NH-pyrazole;

upstream raw materials:

2-(1H-pyrazol-1-yl)benzoic acid

ethanol

NH-pyrazole

2-fluoro-benzoic acid ethyl ester

Downstream raw materials:

1-phenylpyrazole

2-(1H-pyrazol-1-yl)benzoic acid