5-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid
• CAS No.: 595610-50-7
• Molecular Formula: C10H7ClN2O2
• Molecular Weight: 222.631
• Hs Code.: 29331990
• DSSTox Substance ID: DTXSID70403221
• Wikidata: Q72457436
• ChEMBL ID: CHEMBL338017
• Mol file: 595610-50-7.mol

Synonyms:5-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid;595610-50-7;3-(3-chlorophenyl)-1H-pyrazole-5-carboxylic acid;CHEMBL338017;5-(3-Chlorophenyl)-1H-Pyrazole-3-CarboxylicAcid;SCHEMBL643921;SCHEMBL14152313;DTXSID70403221;BBL008325;BDBM50132149;MFCD05170019;STK392501;AKOS000142123;AKOS000265349;CS-W022240;FS-2922;A8369;AM20050539;BB 0219169;FT-0687897;EN300-36178;VU0613504-1;5-(3-Chloro-phenyl)-1H-pyrazole-3-carboxylic acid;J-516161;F3379-0316;Z240119346;5-(3-CHLORO-PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID

Chemical Property of 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 238-240℃
• Refractive Index: 1.653
• Boiling Point: 520.879 °C at 760 mmHg
• PKA: 3.83±0.10(Predicted)
• Flash Point: 268.818 °C
• PSA: 65.98000
• Density: 1.477 g/cm³
• LogP: 2.42830
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 222.0196052
• Heavy Atom Count: 15
• Complexity: 250

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-(3-Chlorophenyl)-1h-pyrazole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 7/8-36/37

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid

There total 4 articles about 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylic 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: 64.0%

ethyl 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylate (1285545-03-0) → 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid (595610-50-7)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; at 20 ℃; for 18h;

DOI:10.1021/jm030888c

Reference yield:

3'-Chloroacetophenone (99-02-5) → 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid (595610-50-7)

Guidance literature:

Multi-step reaction with 3 steps

1: EtONa / ethanol / 18 h / 20 °C

2: N₂H₄*H₂O; AcOH / 8 h / Heating

3: 64 percent / aq. NaOH / dioxane / 18 h / 20 °C

With sodium hydroxide; sodium ethanolate; hydrazine hydrate; acetic acid; In 1,4-dioxane; ethanol; 1: Claisen condensation;

DOI:10.1021/jm030888c

Reference yield:

ethyl 4-(3-chlorophenyl)-2,4-dioxobutanoate (57961-48-5) → 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylic acid (595610-50-7)

Guidance literature:

Multi-step reaction with 2 steps

1: N₂H₄*H₂O; AcOH / 8 h / Heating

2: 64 percent / aq. NaOH / dioxane / 18 h / 20 °C

With sodium hydroxide; hydrazine hydrate; acetic acid; In 1,4-dioxane;

DOI:10.1021/jm030888c

upstream raw materials:

ethyl 5-(3-chlorophenyl)-1H-pyrazole-3-carboxylate

ethyl 4-(3-chlorophenyl)-2,4-dioxobutanoate

3'-Chloroacetophenone

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