2-(1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 44693
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(nccc1)c1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1n1cccn1
• InChI: InChI=1S/C10H8N2O/c13-8-9-4-1-2-5-10(9)12-7-3-6-11-12/h1-8H
• InChIKey: KIGZYDJKBTYFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 2-(pyrazol-1-yl)benzaldehyde
• Synonyms: 2-(1H-Pyrazol-1-yl)benzenecarbaldehyde; 2-(1H-pyrazol-1-yl)benzaldehyde; 2-Pyrazol-1-yl-benzaldehyde; 2-(1H-Pyrazol-1-yl)benzaldehyde 95%

Database IDs

• CAS Number: 138479-47-7
• MDL Number: MFCD03086186
• PubChem SID: 162049456
• PubChem CID: 965866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7715104
• LogD (pH = 7.4): 1.7715659
• Log P: 1.7715666
• Molar Refractivity: 51.0037 cm^3
• Polarizability: 19.307901 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 46 °C; 43-46°C; 57 - 59°C
• Hydrophobicity(logP): 1.907

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%