2-phenylcyclopenta-2,4-dien-1-one

• ChemBase ID: 129809
• Molecular Formular: C11H8O
• Molecular Mass: 156.18062
• Monoisotopic Mass: 156.05751488
• SMILES: O=C1C=CC=C1c1ccccc1
• Canonical SMILES: O=C1C=CC=C1c1ccccc1
• InChI: InChI=1S/C11H8O/c12-11-8-4-7-10(11)9-5-2-1-3-6-9/h1-8H
• InChIKey: QOJPVSFOTJTAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylcyclopenta-2,4-dien-1-one
• IUPAC Traditional name: 2-phenylcyclopenta-2,4-dien-1-one
• Synonyms: Tetracyclone; TPCPD; Tetraphenylcyclopentadienone

Database IDs

• CAS Number: 479-33-4
• PubChem SID: 162224097
• PubChem CID: 68068; 71308281
• Chemspider ID: 61382
• Wikipedia Title: Tetraphenylcyclopentadienone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7073603
• LogD (pH = 7.4): 2.7073603
• Log P: 2.7073603
• Molar Refractivity: 50.2851 cm^3
• Polarizability: 18.494268 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219–220 °C