1-(7-acetyl-9H-fluoren-2-yl)ethan-1-one

• ChemBase ID: 9837
• Molecular Formular: C17H14O2
• Molecular Mass: 250.29186
• Monoisotopic Mass: 250.09937969
• SMILES: c12c3c(Cc1cc(cc2)C(=O)C)cc(cc3)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)Cc1c2ccc(c1)C(=O)C
• InChI: InChI=1S/C17H14O2/c1-10(18)12-3-5-16-14(7-12)9-15-8-13(11(2)19)4-6-17(15)16/h3-8H,9H2,1-2H3
• InChIKey: RIRYGERFWHUZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-acetyl-9H-fluoren-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-acetyl-9H-fluoren-2-yl)ethanone
• Synonyms: 2,7-Diacetylfluorene

Database IDs

• CAS Number: 39665-89-9; 961-27-3
• MDL Number: MFCD00045332
• PubChem SID: 160973144
• PubChem CID: 283001

CALCULATED PROPERTIES

• Acid pKa: 15.566062
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8543143
• LogD (pH = 7.4): 2.8543143
• Log P: 2.8543143
• Molar Refractivity: 75.679 cm^3
• Polarizability: 29.828074 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C; 178-179°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%