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

• ChemBase ID: 149789
• Molecular Formular: C14H18Fe
• Molecular Mass: 242.13772
• Monoisotopic Mass: 242.07578808
• SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/2C7H9.Fe/c2*1-2-7-5-3-4-6-7;/h2*3-6H,2H2,1H3;/q2*-1;+2
• InChIKey: CJCVWCLJWGEOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Diethylferrocene; 1,1'-二乙基二茂铁

Database IDs

• CAS Number: 1273-97-8
• MDL Number: MFCD01862455
• PubChem SID: 24873951; 162243951
• PubChem CID: 71311427

CALCULATED PROPERTIES

• Acid pKa: 16.09564
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.18693
• LogD (pH = 7.4): 2.18693
• Log P: 3.1115
• Molar Refractivity: 31.3572 cm^3
• Polarizability: 12.389141 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 284 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.18 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.58(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Fe(C5H4C2H5)2

DETAILS

Sigma Aldrich - 517445

General description
Atomic number of base material: 26 Iron
Packaging
5 mL in glass bottle