2,7-dihydroxy-9H-fluoren-9-one

• ChemBase ID: 241413
• Molecular Formular: C13H8O3
• Molecular Mass: 212.20082
• Monoisotopic Mass: 212.04734412
• SMILES: c12C(=O)c3c(c1ccc(c2)O)ccc(c3)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)c1c2ccc(c1)O
• InChI: InChI=1S/C13H8O3/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6,14-15H
• InChIKey: CWHPQXRTQSNTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dihydroxy-9H-fluoren-9-one
• IUPAC Traditional name: 2,7-dihydroxyfluoren-9-one
• Synonyms: 2,7-dihydroxy-9H-fluoren-9-one; 2,7-Dihydroxy-9-fluorenone

Database IDs

• CAS Number: 42523-29-5
• MDL Number: MFCD00037141
• PubChem SID: 164297323
• PubChem CID: 4354181

CALCULATED PROPERTIES

• Acid pKa: 8.500481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.499017
• LogD (pH = 7.4): 2.4659882
• Log P: 2.4994478
• Molar Refractivity: 59.6735 cm^3
• Polarizability: 23.816402 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%; 98%