cyclopentane cyclopentanecarbaldehyde iron

• ChemBase ID: 105009
• Molecular Formular: C11H20FeO
• Molecular Mass: 224.1209
• Monoisotopic Mass: 224.08635276
• SMILES: [Fe].O=CC1CCCC1.C1CCCC1
• Canonical SMILES: C1CCCC1.O=CC1CCCC1.[Fe]
• InChI: InChI=1S/C6H10O.C5H10.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;/h5-6H,1-4H2;1-5H2
• InChIKey: FUUVNIRGJKDPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentane cyclopentanecarbaldehyde iron
• IUPAC Traditional name: cyclopentamin cyclopentanecarboxaldehyde iron
• Synonyms: Cyclopentadienyl[formylcyclo-pentadienyl]iron; FERROCENECARBOXALDEHYDE

Database IDs

• CAS Number: 12093-10-6
• EC Number: 235-158-1
• PubChem SID: 162092209
• PubChem CID: 24721242

CALCULATED PROPERTIES

• Acid pKa: 16.531357
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2869716
• LogD (pH = 7.4): 1.2869716
• Log P: 1.2869716
• Molar Refractivity: 28.319498 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1539 °C
• Boiling Point: 2735 °C at 1013 hPa
• Auto Ignition Point: > 100 °C
• Density: 7.87 g/cm^3 at 25 °C
• Vapor Pressure: ca. .000001 hPa at 25 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• EU Hazard Identification Number: 11

DETAILS

MP Biomedicals - 02158044

Crystalline