1,3-diphenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 24620
• Molecular Formular: C16H12N2O
• Molecular Mass: 248.27928
• Monoisotopic Mass: 248.09496301
• SMILES: n1n(cc(c1c1ccccc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-12H
• InChIKey: LZGBMIZREYTWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1,3-diphenylpyrazole-4-carbaldehyde
• Synonyms: 1,3-Diphenyl-1H-pyrazole-4-carbaldehyde; 1,3-Diphenyl-1H-pyrazole-4-carboxaldehyde; 1,3-二苯-1H-吡唑-4-甲醛

Database IDs

• CAS Number: 21487-45-6
• MDL Number: MFCD00525714
• PubChem SID: 160987927
• PubChem CID: 555820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8046312
• LogD (pH = 7.4): 3.8046422
• Log P: 3.8046424
• Molar Refractivity: 75.7679 cm^3
• Polarizability: 30.35746 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-146 °C; 145 - 147°C
• Hydrophobicity(logP): 4.291

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C16H12N2O

DETAILS

Sigma Aldrich - 686182

Packaging
5 g in glass bottle