1-[4-(1H-pyrrol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 27423
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1(c2ccc(C(=O)C)cc2)cccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C12H11NO/c1-10(14)11-4-6-12(7-5-11)13-8-2-3-9-13/h2-9H,1H3
• InChIKey: DXDGPUOOPJCGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-pyrrol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(pyrrol-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(1H-Pyrrol-1-yl)phenyl]-1-ethanone; 1-[4-(1H-pyrrol-1-yl)phenyl]ethanone

Database IDs

• CAS Number: 22106-37-2
• MDL Number: MFCD02572018
• PubChem SID: 160990730
• PubChem CID: 603839

CALCULATED PROPERTIES

• Acid pKa: 16.522556
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8703
• LogD (pH = 7.4): 1.8703
• Log P: 1.8703
• Molar Refractivity: 66.2132 cm^3
• Polarizability: 22.08024 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120 °C
• Partition Coefficient: 2.738

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%