2-hydroxy-9H-fluoren-9-one

• ChemBase ID: 108236
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: Oc1ccc2c3ccccc3C(=O)c2c1
• Canonical SMILES: Oc1ccc2c(c1)C(=O)c1c2cccc1
• InChI: InChI=1S/C13H8O2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7,14H
• InChIKey: GXUBPHMYNSICJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-9H-fluoren-9-one
• IUPAC Traditional name: 2-hydroxy-9-fluorenone
• Synonyms: NSC 22835; 2-Hydroxy-9-fluorenone; 2-HYDROXY-9-FLUORENONE; 2-羟基-9-芴酮

Database IDs

• CAS Number: 6949-73-1
• EC Number: 230-119-5
• MDL Number: MFCD00001155
• PubChem SID: 162094101; 24895553
• PubChem CID: 81386

CALCULATED PROPERTIES

• Acid pKa: 8.75546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8027735
• LogD (pH = 7.4): 2.7843919
• Log P: 2.803013
• Molar Refractivity: 57.6926 cm^3
• Polarizability: 23.25482 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37/39; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Impurities: <20% 2-fluoro-9-fluorenone
• Empirical Formula (Hill Notation): C13H8O2

DETAILS

MP Biomedicals - 05206630

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H31328

Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• One-pot synthesis of aryl substituted aurones1
• Studies to tune HOMO-LUMO levels of 9-fluorenone scaffolds2
• O-methylation for synthesis of second-generation light driven rotary molecular motors3
• Reactions with aluminum, gallium compounds, and methylquinolines4
• Synthesis of acridinyl- and fluorenylidenehydrazido calixarenes5
• Acetylation for synthesis of acetates6