1-(1,2-dihydroacenaphthylen-5-yl)ethan-1-one

• ChemBase ID: 120386
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: c12c(ccc3c1c(CC3)ccc2)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C14H12O/c1-9(15)12-8-7-11-6-5-10-3-2-4-13(12)14(10)11/h2-4,7-8H,5-6H2,1H3
• InChIKey: SYGRLGANSVWJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-dihydroacenaphthylen-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,2-dihydroacenaphthylen-5-yl)ethanone
• Synonyms: 1-(1,2-dihydroacenaphthylen-5-yl)ethanone

Database IDs

• CAS Number: 10047-18-4
• MDL Number: MFCD00222371
• PubChem SID: 162214739
• PubChem CID: 97668

CALCULATED PROPERTIES

• Acid pKa: 16.01538
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.083487
• LogD (pH = 7.4): 3.083487
• Log P: 3.083487
• Molar Refractivity: 61.1912 cm^3
• Polarizability: 24.456673 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%