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

• ChemBase ID: 147106
• Molecular Formular: C12H12FeO
• Molecular Mass: 228.06808
• Monoisotopic Mass: 228.0237525
• SMILES: CC(=O)C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CC(=O)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C7H7O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1-5H;/q2*-1;+2
• InChIKey: SPKJCVZOZISLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-acetylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-acetylcyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 1-Ferrocenylethanone; Acetoferrocene; (Acetylcyclopentadienyl)cyclopentadienyliron; Acetylferrocene; 1-乙酰基二茂铁; 乙酰基二茂铁

Database IDs

• CAS Number: 1271-55-2
• EC Number: 215-043-2
• MDL Number: MFCD00001432
• PubChem SID: 24846743; 162241297
• PubChem CID: 79159

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83 °C(lit.); 82-85 °C

Safety Information

• RTECS: OB3700000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 2811 6.1/PG 2

Product Information

• Purity: ≥95% (CHN); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C12H12FeO

DETAILS

Sigma Aldrich - 106860

Packaging
5, 25, 100 g in glass bottle