4-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 15669
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(nccc1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H8N2O/c13-8-9-2-4-10(5-3-9)12-7-1-6-11-12/h1-8H
• InChIKey: PPGRDLZPSDHBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(pyrazol-1-yl)benzaldehyde
• Synonyms: 4-(1H-Pyrazol-1-yl)benzenecarbaldehyde; 1-(4-Formylphenyl)-1H-pyrazole; 4-(1H-Pyrazol-1-yl)benzaldehyde; 4-Pyrazol-1-yl-benzaldehyde

Database IDs

• CAS Number: 99662-34-7
• MDL Number: MFCD02681938
• PubChem SID: 160978976
• PubChem CID: 2776477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7715095
• LogD (pH = 7.4): 1.7715659
• Log P: 1.7715666
• Molar Refractivity: 51.0037 cm^3
• Polarizability: 19.303314 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-83°C; 83 - 85 °C
• Hydrophobicity(logP): 2.145

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%