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

• ChemBase ID: 80721
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: n1(c2cccc(c2)C=O)cccc1
• Canonical SMILES: O=Cc1cccc(c1)n1cccc1
• InChI: InChI=1S/C11H9NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h1-9H
• InChIKey: PALTUANHIBXQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)benzaldehyde
• IUPAC Traditional name: 3-(pyrrol-1-yl)benzaldehyde
• Synonyms: 3-(1H-Pyrrol-1-yl)benzaldehyde

Database IDs

• CAS Number: 129747-77-9
• MDL Number: MFCD03086140
• PubChem SID: 162067841
• PubChem CID: 2776528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6472669
• LogD (pH = 7.4): 2.6472669
• Log P: 2.6472669
• Molar Refractivity: 62.3944 cm^3
• Polarizability: 20.234137 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C

Safety Information

• Storage Warning: Irritant/Store under an inert atmosphere

Product Information

• Purity: 95%; 98%