1-hydroxy-9H-fluoren-9-one

• ChemBase ID: 79859
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: O=C1c2c(cccc2c2c1cccc2)O
• Canonical SMILES: Oc1cccc2c1C(=O)c1c2cccc1
• InChI: InChI=1S/C13H8O2/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7,14H
• InChIKey: QUUNMPSDKIURJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-9H-fluoren-9-one
• IUPAC Traditional name: 1-hydroxyfluoren-9-one
• Synonyms: 1-Hydroxy-9H-fluoren-9-one

Database IDs

• CAS Number: 6344-60-1
• MDL Number: MFCD00044706
• PubChem SID: 162044622
• PubChem CID: 80663

CALCULATED PROPERTIES

• Acid pKa: 8.502034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4525843
• LogD (pH = 7.4): 3.4202204
• Log P: 3.4530132
• Molar Refractivity: 57.6926 cm^3
• Polarizability: 23.259262 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C

Safety Information

• Storage Warning: Irritant