5-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 15558
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1(c([nH]nc1)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cn[nH]c1c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-7-9-6-11-12-10(9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
• InChIKey: OCCFXKQCKSLEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-pyrazole-4-carbaldehyde; 3-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-phenyl-2H-pyrazole-4-carbaldehyde; 3-phenyl-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-Phenyl-1H-pyrazole-4-carbaldehyde; 3-Phenyl-1H-pyrazole-4-carboxaldehyde 97%; 3-Phenylpyrazole-4-carbaldehyde; 3-Phenyl-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 26033-20-5
• MDL Number: MFCD00216971; MFCD03756653
• PubChem SID: 160978865
• PubChem CID: 291816

CALCULATED PROPERTIES

• Acid pKa: 10.745725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0229652
• LogD (pH = 7.4): 2.0228128
• Log P: 2.0230079
• Molar Refractivity: 51.0936 cm^3
• Polarizability: 20.00773 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 144°C; 140-144°C; 142-147 °C
• Hydrophobicity(logP): 2.53

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H8N2O

DETAILS

Sigma Aldrich - 734993

Packaging
5 g in glass bottle