3-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 15673
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(nccc1)c1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C10H8N2O/c13-8-9-3-1-4-10(7-9)12-6-2-5-11-12/h1-8H
• InChIKey: NKFXXJOWQSOGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 3-(pyrazol-1-yl)benzaldehyde
• Synonyms: 3-(1H-Pyrazol-1-yl)benzenecarbaldehyde; 3-(1H-Pyrazol-1-yl)benzaldehyde

Database IDs

• CAS Number: 852227-92-0
• MDL Number: MFCD06740321
• PubChem SID: 160978980
• PubChem CID: 7172309

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: 19.303164 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-39°C; 79 - 81 °C
• Hydrophobicity(logP): 1.907

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%