1-(4-hydroxyphenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 16660
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1(c2ccc(cc2)O)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1)O
• InChI: InChI=1S/C11H9NO2/c13-8-10-2-1-7-12(10)9-3-5-11(14)6-4-9/h1-8,14H
• InChIKey: NROKDIKTPVGYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-hydroxyphenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(4-Hydroxy-phenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 444077-56-9
• MDL Number: MFCD06589781
• PubChem SID: 160979967
• PubChem CID: 1072567

CALCULATED PROPERTIES

• Acid pKa: 10.548226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7170961
• LogD (pH = 7.4): 1.7167922
• Log P: 1.7171
• Molar Refractivity: 64.2528 cm^3
• Polarizability: 20.80741 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false