1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]

• ChemBase ID: 110462
• Molecular Formular: C10H10Fe
• Molecular Mass: 186.0314
• Monoisotopic Mass: 186.01318782
• SMILES: C12C3C4C5C1[Fe]16782345C2C1C6C7C82
• Canonical SMILES: C12C3C4C5C1[Fe]16782345C2C1C7C8C62
• InChI: InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H
• InChIKey: DFRHTHSZMBROSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]
• IUPAC Traditional name: ferrocen
• Synonyms: DICYCLOPENTADIENYL IRON

Database IDs

• CAS Number: 102-54-5
• EC Number: 203-039-3
• PubChem SID: 162095879
• PubChem CID: 11985121

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.113
• LogD (pH = 7.4): -2.113
• Log P: -2.113
• Molar Refractivity: 34.809 cm^3
• Polarizability: 17.810307 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LK0700000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• Risk Statements: R:22-45-36/37/38
• Safety Statements: S:28-29-36/37/39-45-53

DETAILS

MP Biomedicals - 05215124

MP Biomedicals Rare Chemical collection