1-(1,2-dihydroacenaphthylen-3-yl)ethan-1-one

• ChemBase ID: 251845
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: c12c(ccc3c1c(CC2)ccc3)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c3c1CCc3ccc2
• InChI: InChI=1S/C14H12O/c1-9(15)12-7-5-10-3-2-4-11-6-8-13(12)14(10)11/h2-5,7H,6,8H2,1H3
• InChIKey: XYMJPWIZLGKEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-dihydroacenaphthylen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,2-dihydroacenaphthylen-3-yl)ethanone
• Synonyms: 1-(1,2-dihydroacenaphthylen-3-yl)ethanone

Database IDs

• CAS Number: 7434-96-0
• MDL Number: MFCD00222370
• PubChem SID: 164307755
• PubChem CID: 4143455

CALCULATED PROPERTIES

• Acid pKa: 16.098957
• 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: 24.454872 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%