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

• ChemBase ID: 153063
• Molecular Formular: C12H12Fe
• Molecular Mass: 212.06868
• Monoisotopic Mass: 212.02883788
• SMILES: C=CC1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.C=CC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C7H7.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h2-6H,1H2;1-5H;/q2*-1;+2
• InChIKey: VGBAECKRTWHKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-ethenylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-ethenylcyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Vinylferrocene; 乙烯基二茂铁

Database IDs

• CAS Number: 1271-51-8
• EC Number: 215-041-1
• MDL Number: MFCD00001434
• PubChem SID: 162247203; 24857121
• PubChem CID: 79155

CALCULATED PROPERTIES

• Acid pKa: 15.532533
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.882942
• LogD (pH = 7.4): 1.882942
• Log P: 3.1445
• Molar Refractivity: 31.4013 cm^3
• Polarizability: 12.306706 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 51-53 °C; 51-53 °C(lit.); 52-55°C
• Boiling Point: 80-85 °C/0.2 mmHg(lit.); 80-85°C/0.7mm
• Flash Point: 143.6 °F; 62 °C; 62°C(144°F)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-22-24/25
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Grade: purum
• Empirical Formula (Hill Notation): C12H12Fe

DETAILS

Sigma Aldrich - 283630

Application
Synthesis of 2-aminomethylferrocenes from vinyl ferrocene and lithium amides.1
Packaging
1, 5 g in glass bottle