λ2-iron(2+) ion bis(3-formylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 149198
• Molecular Formular: C12H10FeO2
• Molecular Mass: 242.0516
• Monoisotopic Mass: 242.00301706
• SMILES: [CH-]1C=CC(=C1)C=O.[CH-]1C=CC(=C1)C=O.[Fe+2]
• Canonical SMILES: O=CC1=C[CH-]C=C1.O=CC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/2C6H5O.Fe/c2*7-5-6-3-1-2-4-6;/h2*1-5H;/q2*-1;+2
• InChIKey: SAFRFSWGAIUFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-formylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-formylcyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Bisformylferrocene; 1,1′-Diformylferrocene; Cyclopentadienecarboxaldehyde; 1,1′-Ferrocenedicarboxaldehyde; 1,1′-二茂铁二甲醛

Database IDs

• CAS Number: 1271-48-3
• MDL Number: MFCD02093629
• PubChem SID: 162243366; 24873054
• PubChem CID: 71311393

CALCULATED PROPERTIES

• Acid pKa: 14.227199
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.77543765
• LogD (pH = 7.4): 0.7754376
• Log P: 1.9235
• Molar Refractivity: 28.299 cm^3
• Polarizability: 10.5823765 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-156 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H10FeO2

DETAILS

Sigma Aldrich - 496391

Packaging
500 mg in glass bottle