2-benzoyl-1H-pyrrole

• ChemBase ID: 161145
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: c1ccc([nH]1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)c1ccccc1
• InChI: InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H
• InChIKey: NFGGQMYSOLVBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1H-pyrrole
• IUPAC Traditional name: 2-benzoyl-1H-pyrrole
• Synonyms: Pyrrol-2-yl Phenyl Ketone; Phenyl(1H-pyrrol-2-yl)methanone; 2-Benzoyl-1H-pyrrole; 2-Benzoylpyrrole

Database IDs

• CAS Number: 7697-46-3
• PubChem SID: 162255280
• PubChem CID: 24370

CALCULATED PROPERTIES

• Acid pKa: 13.952808
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4324841
• LogD (pH = 7.4): 2.432484
• Log P: 2.4324841
• Molar Refractivity: 51.2698 cm^3
• Polarizability: 19.701454 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Dark Brown Solid
• Melting Point: 75-77°C

Safety Information

• Storage Condition: Refrigerator