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

• ChemBase ID: 146172
• Molecular Formular: C12H14Fe
• Molecular Mass: 214.08456
• Monoisotopic Mass: 214.04448795
• SMILES: CC1=C[CH-]C=C1.CC1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: CC1=C[CH-]C=C1.CC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
• InChIKey: YTOVAWUSMUMHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-methylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-methylcyclopenta-2,4-dien-1-ide)
• Synonyms: Bis(methylcyclopentadienyl)iron; 1,1′-Dimethylferrocene; 1,1'-Dimethylferrocene; 双(甲基环戊二烯基)铁; 1,1′-二甲基二茂铁; 1,1'-二甲基二茂铁

Database IDs

• CAS Number: 1291-47-0
• EC Number: 215-067-3
• MDL Number: MFCD00001425
• PubChem SID: 24846924; 162240371
• PubChem CID: 94200

CALCULATED PROPERTIES

• Acid pKa: 16.116909
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7423613
• LogD (pH = 7.4): 1.7423613
• Log P: 2.7152
• Molar Refractivity: 26.7562 cm^3
• Polarizability: 10.544586 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-41°C; 37-40 °C(lit.)
• Flash Point: 108 °C; 108°C(226°F); 226.4 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H14Fe

DETAILS

Sigma Aldrich - 109576

Packaging
5, 25 g in glass bottle