1-ethenylcyclopenta-1,3-diene cyclopenta-1,3-diene iron

• ChemBase ID: 111575
• Molecular Formular: C12H14Fe
• Molecular Mass: 214.08456
• Monoisotopic Mass: 214.04448795
• SMILES: [Fe].C1C=CC=C1.C=CC1=CC=CC1
• Canonical SMILES: C1C=CC=C1.C=CC1=CC=CC1.[Fe]
• InChI: InChI=1S/C7H8.C5H6.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h2-5H,1,6H2;1-4H,5H2
• InChIKey: IJPPGMMLWWNHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenylcyclopenta-1,3-diene cyclopenta-1,3-diene iron
• IUPAC Traditional name: 1-ethenylcyclopenta-1,3-diene cyclopentadiene iron
• Synonyms: VINYL FERROCENE

Database IDs

• CAS Number: 1271-51-8
• EC Number: 215-041-1
• PubChem SID: 162096840
• PubChem CID: 12545694

CALCULATED PROPERTIES

• Acid pKa: 15.966834
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.882942
• LogD (pH = 7.4): 1.882942
• Log P: 1.882942
• Molar Refractivity: 34.1653 cm^3
• Polarizability: 12.24927 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219931

MP Biomedicals Rare Chemical collection