9-oxo-9H-fluorene-2,7-dicarboxylic acid

• ChemBase ID: 8901
• Molecular Formular: C15H8O5
• Molecular Mass: 268.22102
• Monoisotopic Mass: 268.03717336
• SMILES: c12c3c(C(=O)c1cc(cc2)C(=O)O)cc(cc3)C(=O)O
• Canonical SMILES: O=C1c2cc(ccc2c2c1cc(cc2)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H8O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H,(H,17,18)(H,19,20)
• InChIKey: XMIFYVJZYNTBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-9H-fluorene-2,7-dicarboxylic acid
• IUPAC Traditional name: 9-oxofluorene-2,7-dicarboxylic acid
• Synonyms: 9-Fluorenone-2,7-dicarboxylic acid, tech.; 9-Oxo-9H-fluorene-2,7-dicarboxylic acid

Database IDs

• CAS Number: 792-26-7
• MDL Number: MFCD00016355
• PubChem SID: 160972208
• PubChem CID: 2758945

CALCULATED PROPERTIES

• Acid pKa: 3.5836644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8002056
• LogD (pH = 7.4): -4.0059566
• Log P: 2.421744
• Molar Refractivity: 70.2241 cm^3
• Polarizability: 27.264511 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 407°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95+%