methyl 9-oxo-9H-fluorene-4-carboxylate

• ChemBase ID: 79699
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: O=C1c2c(c(ccc2)C(=O)OC)c2c1cccc2
• Canonical SMILES: COC(=O)c1cccc2c1c1ccccc1C2=O
• InChI: InChI=1S/C15H10O3/c1-18-15(17)12-8-4-7-11-13(12)9-5-2-3-6-10(9)14(11)16/h2-8H,1H3
• InChIKey: WSTDJPDRIAZQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-oxo-9H-fluorene-4-carboxylate
• IUPAC Traditional name: methyl 9-oxofluorene-4-carboxylate
• Synonyms: 4-(Methoxycarbonyl)-9-oxo-9H-fluorene; Methyl 9-oxo-9H-fluorene-4-carboxylate 97%; methyl 9-oxo-9H-fluorene-4-carboxylate

Database IDs

• CAS Number: 4269-19-6
• MDL Number: MFCD00180010
• PubChem SID: 162044462
• PubChem CID: 272047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1100554
• LogD (pH = 7.4): 3.1100554
• Log P: 3.1100554
• Molar Refractivity: 67.737 cm^3
• Polarizability: 27.043941 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-136°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%