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1134-50-5

1134-50-5 Structure

1134-50-5 Structure
IdentificationMore
[Name]

1-Phenyl-1H-pyrazole-4-carboxylic acid
[CAS]

1134-50-5
[Synonyms]

1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
AKOS PAO-0321
ASINEX-REAG BAS 16289592
1-phenyl-pyrazole-4-carboxylicaci
[EINECS(EC#)]

413-030-8
[Molecular Formula]

C10H8N2O2
[MDL Number]

MFCD00514518
[Molecular Weight]

188.18
[MOL File]

1134-50-5.mol
Chemical PropertiesBack Directory
[Melting point ]

222-227℃
[Boiling point ]

379.6±15.0 °C(Predicted)
[density ]

1.28±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[form ]

solid
[pka]

3.75±0.10(Predicted)
[Appearance]

White to off-white Solid
[InChI]

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

ZROILLPDIUNLSE-UHFFFAOYSA-N
[SMILES]

OC(=O)c1cnn(c1)-c2ccccc2
[CAS DataBase Reference]

1134-50-5(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xi
[WGK Germany ]

1
[RTECS ]

UQ6436000
[HazardClass ]

IRRITANT
[HS Code ]

2933199090
[Storage Class]

11 - Combustible Solids
Spectrum DetailBack Directory
[Spectrum Detail]

1-Phenyl-1H-pyrazole-4-carboxylic acid(1134-50-5)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

1-Phenyl-1H-pyrazole-4-carboxylic acid(1134-50-5)
Hazard InformationBack Directory
[Synthesis]

1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE

54605-72-0

1-Phenyl-1H-pyrazole-4-carboxylic acid

1134-50-5

Steps: Sodium hydroxide was dissolved in a 100 mL three-neck reaction flask containing 20 mL of water under nitrogen protection and magnetic stirring. Subsequently, 1-phenyl-1H-pyrazole-4-carbaldehyde was added in one go. Persistent insoluble products were observed even at temperatures of 45-50 °C. Hydrogen peroxide was added to the suspension in six portions over a period of 50 min. After the reaction lasted for 5 h at 50 °C, monitoring by TLC showed that most of the raw material remained. Next, 10 mL of 1N NaOH solution (containing 0.4 g NaOH) and 5 g aqueous hydrogen peroxide were added. After continued stirring at 50 °C for 1 h, the insoluble product completely disappeared and TLC monitoring confirmed that the starting material had been completely consumed (color developer: dinitrophenylhydrazine). The reaction mixture was cooled to room temperature and poured into 150 mL of ice/2N HCl mixture (2:1 volume ratio). After stirring for 30 min, the white precipitate formed was filtered through a Brinell's funnel and washed three times with water. The precipitate was dissolved in 250 mL of ethyl acetate, dried over anhydrous magnesium sulfate, filtered and evaporated to dryness to give 2.25 g of white solid product (yield: 96%).

[References]

[1] Inflammopharmacology, 2018, vol. 26, # 1, p. 217 - 226
[2] Patent: US2006/34786, 2006, A1. Location in patent: Page/Page column 62-63
[3] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1265 - 1269
[4] Patent: US2009/239810, 2009, A1. Location in patent: Page/Page column 72
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