3-benzoyl-1H-pyrrole

• ChemBase ID: 74671
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: O=C(c1ccccc1)c1c[nH]cc1
• Canonical SMILES: O=C(c1c[nH]cc1)c1ccccc1
• InChI: InChI=1S/C11H9NO/c13-11(10-6-7-12-8-10)9-4-2-1-3-5-9/h1-8,12H
• InChIKey: DSNSKSWTLGZGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1H-pyrrole
• IUPAC Traditional name: 3-benzoyl-1H-pyrrole
• Synonyms: 3-Benzoylpyrrole

Database IDs

• CAS Number: 7126-41-2
• MDL Number: MFCD02179582
• PubChem SID: 162039590
• PubChem CID: 2773234

CALCULATED PROPERTIES

• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.7156725
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.512483
• LogD (pH = 7.4): 2.512483
• Log P: 2.512483
• Molar Refractivity: 51.3923 cm^3
• Polarizability: 19.70213 Å^3

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%