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

• ChemBase ID: 127346
• Molecular Formular: C12H14Fe
• Molecular Mass: 214.08456
• Monoisotopic Mass: 214.04448795
• SMILES: [CH-]1C=CC=C1.[CH-]1C=C(C=C1)CC.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CCC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;/q2*-1;+2
• InChIKey: FCNXGBYXGSKCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-ethylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-ethylcyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Ethylferrocene; Ethylferrocene; Ethylferrocene; 乙基二茂铁

Database IDs

• CAS Number: 1273-89-8
• EC Number: 215-056-3
• MDL Number: MFCD00059071
• PubChem SID: 162221667; 24871943
• PubChem CID: 92882
• Wikipedia Title: Ethylferrocene

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Dark brown oily liquid; Liquid
• Melting Point: 81 - 86°C
• Boiling Point: 264 °C(lit.); 264°C; 264°C
• Density: 1.256; 1.256 g/mL; 1.256 g/mL at 25 °C(lit.)
• Refractive Index: 1.6010; n20/D 1.601(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Main Hazard: S24/25
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H14Fe

DETAILS

Sigma Aldrich - 484350

Packaging
5, 25 g in glass bottle
Application

• Used in the development of photosensitive GEMs with resistive electrodes manufactured via screen printing1