1,2-dihydroacenaphthylen-1-one

• ChemBase ID: 115647
• Molecular Formular: C12H8O
• Molecular Mass: 168.19132
• Monoisotopic Mass: 168.05751488
• SMILES: C1(=O)c2c3c(C1)cccc3ccc2
• Canonical SMILES: O=C1Cc2c3c1cccc3ccc2
• InChI: InChI=1S/C12H8O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6H,7H2
• InChIKey: JBXIOAKUBCTDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroacenaphthylen-1-one
• IUPAC Traditional name: 1-acenaphthenone
• Synonyms: acenaphthylen-1(2H)-one

Database IDs

• CAS Number: 2235-15-6
• MDL Number: MFCD00156651
• PubChem SID: 162100352
• PubChem CID: 75229

CALCULATED PROPERTIES

• Acid pKa: 13.115986
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.381464
• LogD (pH = 7.4): 2.3814633
• Log P: 2.381464
• Molar Refractivity: 51.5749 cm^3
• Polarizability: 20.92838 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.759

Product Information

• Purity: 95+%