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

• ChemBase ID: 136960
• Molecular Formular: C14H18Fe
• Molecular Mass: 242.13772
• Monoisotopic Mass: 242.07578808
• SMILES: [Fe+2].C1=C[CH-]C=C1.CCCCC1=C[CH-]C=C1
• Canonical SMILES: [CH-]1C=CC=C1.CCCCC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C9H13.C5H5.Fe/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;/q2*-1;+2
• InChIKey: WFUDBPZFGCNRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-butylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-butylcyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: n-Butylferrocene; n-Butylcyclopentadienyl(cyclopentadienyl)iron; Butylferrocene; 正丁基二茂铁; 丁基二茂铁

Database IDs

• CAS Number: 31904-29-7
• EC Number: 250-862-9
• MDL Number: MFCD00001435
• PubChem SID: 24859494; 162231227
• PubChem CID: 54587888

CALCULATED PROPERTIES

• Acid pKa: 16.093805
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0760672
• LogD (pH = 7.4): 3.0760672
• Log P: 3.9041
• Molar Refractivity: 40.5592 cm^3
• Polarizability: 16.081125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 232°C/630mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.172; 1.172 g/mL at 25 °C(lit.)
• Refractive Index: 1.5770; n20/D 1.577(lit.)

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: Fe(C5H5)(C5H4C4H9)

DETAILS

Sigma Aldrich - 325236

Packaging
10, 100 g in glass bottle
Application
Catalyst in electrochemical redox/combustion 1Additive used in graphite electrodes2