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

• ChemBase ID: 101140
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: n1(c2ccc(C=O)cc2)cccc1
• Canonical SMILES: O=Cc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C11H9NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-9H
• InChIKey: VMNADOXDGZJTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(pyrrol-1-yl)benzaldehyde
• Synonyms: 4-(1H-pyrrol-1-yl)benzaldehyde; 4-Pyrrol-1-yl-benzaldehyde

Database IDs

• CAS Number: 23351-05-5
• MDL Number: MFCD03822126
• PubChem SID: 162087552
• PubChem CID: 598781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2373
• LogD (pH = 7.4): 2.2373
• Log P: 2.2373
• Molar Refractivity: 62.3944 cm^3
• Polarizability: 20.234282 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%