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

• ChemBase ID: 148032
• Molecular Formular: C12H14FeO2
• Molecular Mass: 246.08336
• Monoisotopic Mass: 246.03431719
• SMILES: [CH-]1C=CC(=C1)CO.[CH-]1C=CC(=C1)CO.[Fe+2]
• Canonical SMILES: OCC1=C[CH-]C=C1.OCC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/2C6H7O.Fe/c2*7-5-6-3-1-2-4-6;/h2*1-4,7H,5H2;/q2*-1;+2
• InChIKey: AQUSAQRCJHSYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(hydroxymethyl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(hydroxymethyl)cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Ferrocenylbis(methanol); Cyclopentadienemethanol; 1,1′-Ferrocenedimethanol; 1,1′-二茂铁二甲醇

Database IDs

• CAS Number: 1291-48-1
• MDL Number: MFCD02091688
• PubChem SID: 24863154; 162242212
• PubChem CID: 50935299

CALCULATED PROPERTIES

• Acid pKa: 15.85382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46159014
• LogD (pH = 7.4): 0.4615901
• Log P: 1.4127
• Molar Refractivity: 28.5309 cm^3
• Polarizability: 11.179764 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H14FeO2

DETAILS

Sigma Aldrich - 372625

Packaging
500 mg in glass bottle