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

• ChemBase ID: 146817
• Molecular Formular: C14H14FeO2
• Molecular Mass: 270.10476
• Monoisotopic Mass: 270.03431719
• SMILES: CC(=O)C1=C[CH-]C=C1.CC(=O)C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: CC(=O)C1=C[CH-]C=C1.CC(=O)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/2C7H7O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*2-5H,1H3;/q2*-1;+2
• InChIKey: WDKIARLEQFHVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-acetylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-acetylcyclopenta-2,4-dien-1-ide)
• Synonyms: Bis(acetylcyclopentadienyl)iron; 1,1′-Diacetylferrocene; 双(乙酰基环戊二烯基)铁; 1,1′-二乙酰基二茂铁

Database IDs

• CAS Number: 1273-94-5
• MDL Number: MFCD00001424
• PubChem SID: 162241009; 24846744
• PubChem CID: 17387583

CALCULATED PROPERTIES

• Acid pKa: 14.187724
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2636794
• LogD (pH = 7.4): 1.2636794
• Log P: 1.5565
• Molar Refractivity: 32.1178 cm^3
• Polarizability: 12.426806 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-128 °C

Safety Information

• RTECS: LK0725666
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H14FeO2

DETAILS

Sigma Aldrich - 106879

Packaging
5 g in glass bottle