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

• ChemBase ID: 130994
• Molecular Formular: C12H10FeO4
• Molecular Mass: 274.0504
• Monoisotopic Mass: 273.9928463
• SMILES: [CH-]1C=CC(=C1)C(=O)O.[CH-]1C=CC(=C1)C(=O)O.[Fe+2]
• Canonical SMILES: OC(=O)C1=C[CH-]C=C1.OC(=O)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/2C6H5O2.Fe/c2*7-6(8)5-3-1-2-4-5;/h2*1-4H,(H,7,8);/q2*-1;+2
• InChIKey: LDSUEKXPKCHROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-carboxycyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-carboxycyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Biscarboxylferrocene; 1,1′-Dicarboxyferrocene; 1,1′-Ferrocenedicarboxylic acid; 1,1′-二茂铁二羧酸

Database IDs

• CAS Number: 1293-87-4
• EC Number: 215-068-9
• MDL Number: MFCD00001423
• PubChem SID: 24846746; 162225272
• PubChem CID: 50918932

CALCULATED PROPERTIES

• Acid pKa: 4.548758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.062101122
• LogD (pH = 7.4): -1.8350912
• Log P: 1.7639
• Molar Refractivity: 28.9712 cm^3
• Polarizability: 11.007128 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 96%
• Grade: purum
• Impurities: <3% ferrocenecarboxylic acid
• Empirical Formula (Hill Notation): C12H10FeO4

DETAILS

Sigma Aldrich - F2144

Application
Reactant for preparation of:
• Planar chiral ferrocene-based amido-phosphine ligands as catalysts for asymmetric allylic alkylation reactions1
• Potential antitumor agents2
• Isostructural ferrocenyl coordination polymer hollow microspheres with H2 storage properties3
• Prganometallic aromatic polyesters4
• Manganese-lanthanide-ferrocene clusters5

Sigma Aldrich - 106895

Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Planar chiral ferrocene-based amido-phosphine ligands as catalysts for asymmetric allylic alkylation reactions1
• Potential antitumor agents2
• Isostructural ferrocenyl coordination polymer hollow microspheres with H2 storage properties3
• Prganometallic aromatic polyesters4
• Manganese-lanthanide-ferrocene clusters5

Sigma Aldrich - 46267

Application
Reactant for preparation of:
• Planar chiral ferrocene-based amido-phosphine ligands as catalysts for asymmetric allylic alkylation reactions1
• Potential antitumor agents2
• Isostructural ferrocenyl coordination polymer hollow microspheres with H2 storage properties3
• Prganometallic aromatic polyesters4
• Manganese-lanthanide-ferrocene clusters5