2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid

Base Information

• Chemical Name: 2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
• CAS No.: 27363-77-5
• Molecular Formula: C12H12N2O2
• Molecular Weight: 216.239
• Hs Code.: 2933199090
• European Community (EC) Number: 630-245-4
• DSSTox Substance ID: DTXSID90378124
• Wikidata: Q82167628
• Mol file: 27363-77-5.mol

Synonyms:27363-77-5;2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid;2-(3,5-dimethyl-pyrazol-1-yl)-benzoic acid;2-(3,5-dimethylpyrazol-1-yl)benzoic Acid;BENZOIC ACID,2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)-;DTXSID90378124;MFCD06245567;AKOS000260708;MFCD062455567;PS-3085;ETHYLBENZO[B]THIOPHENE-2-CARBOXYLATE;FT-0683940;2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoicacid;EN300-7370304;Z335441522;2-(3,5-dimethyl-pyrazol-1-yl)-benzoic acid, AldrichCPR

Chemical Property of 2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 1.21E-06mmHg at 25°C
• Melting Point: 147-149 °C
• Refractive Index: 1.606
• Boiling Point: 385.8 °C at 760 mmHg
• PKA: 3.50±0.36(Predicted)
• Flash Point: 187.1 °C
• PSA: 55.12000
• Density: 1.22 g/cm³
• LogP: 2.18730
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.089877630
• Heavy Atom Count: 16
• Complexity: 270

Purity/Quality:

98%min ^*data from raw suppliers

2-(3,5-dimethyl-1H-pyrazol-1-yl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NN1C2=CC=CC=C2C(=O)O)C

Technology Process of 2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid

There total 3 articles about 2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid 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:

carbon dioxide (124-38-9,18923-20-1) + C17H26N2Si → 2-(3,5-dimethyl-pyrazol-1-yl)-benzoic acid (27363-77-5)

Guidance literature:

With cesium fluoride; In N,N-dimethyl-formamide; at 100 ℃; for 16h; under 760.051 Torr;

DOI:10.1055/s-0033-1341230

Reference yield:

3,5-dimethyl-1-phenyl-1H-pyrazole (1131-16-4) → 2-(3,5-dimethyl-pyrazol-1-yl)-benzoic acid (27363-77-5)

Guidance literature:

Multi-step reaction with 2 steps

1: norbornene; carbonyl bis(hydrido)tris(triphenylphosphine)ruthenium(II) / toluene / 20 h / 100 °C / Sealed tube; Inert atmosphere

2: cesium fluoride / N,N-dimethyl-formamide / 16 h / 100 °C / 760.05 Torr

With carbonyl bis(hydrido)tris(triphenylphosphine)ruthenium(II); norbornene; cesium fluoride; In N,N-dimethyl-formamide; toluene;

DOI:10.1055/s-0033-1341230

Reference yield:

→ 2-(3,5-dimethyl-pyrazol-1-yl)-benzoic acid (27363-77-5)

Guidance literature:

1-Phenyl-3,5-dimethylpyrazol, Butyllithium / CO2;

DOI:10.1139/v70-334

upstream raw materials:

3,5-dimethyl-1-phenyl-1H-pyrazole

carbon dioxide

Downstream raw materials:

methyl 2-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate

Refernces