5-Phenyl-1H-pyrazole-3-carboxylic acid Chemical Properties

Melting point:

250 °C

storage temp. 

2-8°C

form 

solid

InChI

InChI=1S/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)

InChIKey

QBPUOAJBMXXBNU-UHFFFAOYSA-N

SMILES

C1(=NNC(C(=O)O)=C1)C1C=CC=CC=1

CAS DataBase Reference

1134-49-2(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

29331990

Toxicity

mouse,LDLo,intraperitoneal,1gm/kg (1000mg/kg),Farmakologiya i Toksikologiya Vol. 27, Pg. 295, 1964.

MSDS

• Language:English Provider:SigmaAldrich

5-Phenyl-1H-pyrazole-3-carboxylic acid Usage And Synthesis

Chemical Properties

White solid

Definition

ChEBI: 3-phenyl-1H-pyrazole-5-carboxylic acid is a ring assembly and a member of pyrazoles.

Synthesis

To a mixed solution of methyl 5-phenylpyrazole-3-carboxylate (6.02 g, 29.8 mmol) in THF with H2O (3:1, 140 mL) was added LiOH (3.42 g, 142.8 mmol) and the reaction mixture was stirred overnight at room temperature. After completion of the reaction, the mixture was poured into 2N HCl solution (150 mL) and extracted with ethyl acetate. The organic layers were combined, dried with anhydrous sodium sulfate, filtered and concentrated under reduced pressure to give 3-phenyl-1H-pyrazole-5-carboxylic acid (3.2 g, 57.1% yield). The product was confirmed by mass spectrometry (EI) with molecular formula C10H8N2O2, m/z: 189.26 (MH+).

References

[1] Patent: WO2006/33943, 2006, A2. Location in patent: Page/Page column 77

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