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

• ChemBase ID: 131070
• Molecular Formular: C11H10FeO
• Molecular Mass: 214.0415
• Monoisotopic Mass: 214.00810244
• SMILES: C1=CC=C[CH-]1.[CH-]1C=CC(=C1)C=O.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.O=CC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C6H5O.C5H5.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-5H;1-5H;/q2*-1;+2
• InChIKey: MQHZGUNMWQBVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-formylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-formylcyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Cyclopentadienyl(formylcyclopentadienyl)iron; Ferrocenecarboxaldehyde; formylferrocene; Ferrocenecarboxaldehyde; 环戊二烯基(甲酰基环戊二烯基)铁; 二茂铁甲醛

Database IDs

• CAS Number: 12093-10-6
• EC Number: 235-158-1
• MDL Number: MFCD00001429
• PubChem SID: 162225348; 24847489
• PubChem CID: 114595

CALCULATED PROPERTIES

• Acid pKa: 13.703886
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.77543765
• LogD (pH = 7.4): 0.7754374
• Log P: 1.9235
• Molar Refractivity: 28.299 cm^3
• Polarizability: 10.5823765 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.); 122 - 123°C
• Hydrophobicity(logP): 0.0

Safety Information

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

Product Information

• Purity: ≥98.0%; ≥98.0% (HPLC); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C11H10FeO

DETAILS

Sigma Aldrich - 122459

Application
Used to prepare chiral ferrocene aziridinylmethanols for selective azomethine ylide cycloaddtion.1
Packaging
5, 25 g in glass bottle