bis(2-formylcyclopenta-2,4-dien-1-yl)iron

• ChemBase ID: 288069
• Molecular Formular: C12H10FeO2
• Molecular Mass: 242.0516
• Monoisotopic Mass: 242.00301706
• SMILES: O=CC1=CC=CC1[Fe]C1C=CC=C1C=O
• Canonical SMILES: O=CC1=CC=CC1[Fe]C1C=CC=C1C=O
• InChI: InChI=1S/2C6H5O.Fe/c2*7-5-6-3-1-2-4-6;/h2*1-5H
• InChIKey: SRAPEJKOIJWBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-formylcyclopenta-2,4-dien-1-yl)iron
• IUPAC Traditional name: bis(2-formylcyclopenta-2,4-dien-1-yl)iron
• Synonyms: 1,1'-Ferrocenedicarboxaldehyde

Database IDs

• CAS Number: 1271-48-3
• MDL Number: MFCD02093629
• PubChem SID: 180673600
• PubChem CID: 15242319

CALCULATED PROPERTIES

• Acid pKa: 11.920145
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31679988
• LogD (pH = 7.4): 0.3167909
• Log P: 0.3168
• Molar Refractivity: 58.1194 cm^3
• Polarizability: 23.576788 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%