1H-phenalen-1-one

• ChemBase ID: 110856
• Molecular Formular: C13H8O
• Molecular Mass: 180.20202
• Monoisotopic Mass: 180.05751488
• SMILES: O=C1C=Cc2cccc3c2c1ccc3
• Canonical SMILES: O=C1C=Cc2c3c1cccc3ccc2
• InChI: InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H
• InChIKey: WWBGWPHHLRSTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-phenalen-1-one
• IUPAC Traditional name: perinaphthenone
• Synonyms: Perinaphthenone; PERINAPHTHENONE; 萘嵌苯酮

Database IDs

• CAS Number: 548-39-0
• EC Number: 208-945-2
• MDL Number: MFCD00004143
• PubChem SID: 162097032; 24898151
• PubChem CID: 11050

CALCULATED PROPERTIES

• Acid pKa: 16.283499
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9065564
• LogD (pH = 7.4): 2.9065564
• Log P: 2.9065564
• Molar Refractivity: 57.2692 cm^3
• Polarizability: 22.629868 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H8O

DETAILS

MP Biomedicals - 05216623

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P10801

Packaging
1 g in glass bottle