5-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

Base Information

• Chemical Name: 5-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
• CAS No.: 78874-27-8
• Molecular Formula: C₁₀H₆Cl₂N₂O₂
• Molecular Weight: 257.076
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID80359144
• Wikidata: Q82140195
• Pharos Ligand ID: ZWBRD4G7KY58
• ChEMBL ID: CHEMBL1523213
• Mol file: 78874-27-8.mol

Synonyms:5-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid;78874-27-8;3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylic acid;MFCD04969776;5-(2,4-Dichloro-phenyl)-1H-pyrazole-3-carboxylic acid;MLS-0146147.0001;5-(2,4-dichlorophenyl)-2H-pyrazole-3-carboxylic Acid;cid_945124;SCHEMBL2558487;CHEMBL1523213;BDBM45925;DTXSID80359144;WCZPMEQHESUUAM-UHFFFAOYSA-N;BBL008596;STK313118;AKOS000139148;AKOS000275840;DS-0113;AM20060451;BB 0219185;BB 0258040;FT-0684393;EN300-83706;F2130-0022;5-(2,4-dichloro-phenyl)-1 h-pyrazole-3-carboxylic acid;5-(2,4-DICHLORO-PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID

Chemical Property of 5-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.55E-11mmHg at 25°C
• Boiling Point: 512.3°C at 760 mmHg
• Flash Point: 263.6°C
• PSA: 65.98000
• LogP: 3.08170
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 255.9806328
• Heavy Atom Count: 16
• Complexity: 278

Purity/Quality:

97% ^*data from raw suppliers

5-(2,4-Dichlorophenyl)-1h-pyrazole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)C2=NNC(=C2)C(=O)O

Technology Process of 5-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

There total 6 articles about 5-(2,4-dichlorophenyl)-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: 65.0%

5-(2,4-Dichloro-phenyl)-4-hydroxy-3,4-dihydro-2H-pyrazole-3-carboxylic acid (78874-21-2) → 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylic acid (78874-27-8)

Guidance literature:

With hydrogenchloride; In ethanol; for 10h; Heating;

Reference yield:

C11H8Cl2N2O2 (944783-94-2) → 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylic acid (78874-27-8)

Guidance literature:

With lithium hydroxide; water; In tetrahydrofuran; methanol; Reflux;

DOI:10.1016/j.bmcl.2008.10.107

Reference yield:

(E)-4-(2,4-Dichloro-phenyl)-4-oxo-but-2-enoic acid (57045-35-9) → 3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxylic acid (78874-27-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 65 percent / 8percent aq. NaOH , 30percent H₂O₂ / acetone; methanol / 1.) reflux, 1 h, 2.) RT

2: 75 percent

3: hydrazine hydrate / ethanol / Heating

4: 65 percent / HCl / ethanol / 10 h / Heating

With hydrogenchloride; sodium hydroxide; dihydrogen peroxide; hydrazine hydrate; In methanol; ethanol; acetone;

upstream raw materials:

5-(2,4-Dichloro-phenyl)-4-hydroxy-3,4-dihydro-2H-pyrazole-3-carboxylic acid

(E)-4-(2,4-Dichloro-phenyl)-4-oxo-but-2-enoic acid

3-(2,4-Dichloro-benzoyl)-oxirane-2-carboxylic acid

4-(2,4-Dichloro-phenyl)-3-hydroxy-4-oxo-2-phenylamino-butyric acid

Downstream raw materials:

C₁₆H₁₈Cl₂N₄O

C₁₆H₁₈Cl₂N₄O₂

C₁₆H₁₇Cl₂N₃O

C₁₅H₁₇Cl₂N₃O

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