cyclopenta-1,3-dien-1-yl(4-formylcyclopenta-1,3-dien-1-yl)iron

• ChemBase ID: 288284
• Molecular Formular: C11H10FeO
• Molecular Mass: 214.0415
• Monoisotopic Mass: 214.00810244
• SMILES: O=CC1=CC=C([Fe]C2=CC=CC2)C1
• Canonical SMILES: O=CC1=CC=C(C1)[Fe]C1=CC=CC1
• InChI: InChI=1S/C6H5O.C5H5.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;/h1,3,5H,4H2;1-3H,4H2
• InChIKey: VQSBMPFHQKRXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-1,3-dien-1-yl(4-formylcyclopenta-1,3-dien-1-yl)iron
• IUPAC Traditional name: cyclopenta-1,3-dien-1-yl(4-formylcyclopenta-1,3-dien-1-yl)iron
• Synonyms: Ferrocenecarboxaldehyde

Database IDs

• CAS Number: 12093-10-6
• MDL Number: MFCD00001429
• PubChem SID: 180673815
• PubChem CID: 71463674

CALCULATED PROPERTIES

• Acid pKa: 12.068615
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.36420012
• LogD (pH = 7.4): -0.36420906
• Log P: -0.3642
• Molar Refractivity: 54.5136 cm^3
• Polarizability: 21.633131 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%