1-[(2R,3R,4R,5R)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-6-yl]ethan-1-one

• ChemBase ID: 107905
• Molecular Formular: C12H12FeO
• Molecular Mass: 228.06808
• Monoisotopic Mass: 228.0237525
• SMILES: CC(=O)C12C3C4C5C1[Fe]16782345C2C1C6C7C82
• Canonical SMILES: CC(=O)C12C3[Fe]4567892(C1C5C34)C1C8C7C6C91
• InChI: InChI=1S/C7H7O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1-5H
• InChIKey: PHMAOJNZIFULOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,4R,5R)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R,4R,5R)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-6-yl]ethanone
• Synonyms: 1-Acetylferrocene; Ferrocenyl methyl ketone; (Acetylcyclopentadienyl) cyclopentadienyl-iron; Monacetylferrocene; ACETYL FERROCENE; Acetoferrocene

Database IDs

• CAS Number: 1271-55-2
• EC Number: 215-043-2
• PubChem SID: 162094898
• PubChem CID: 11985924

CALCULATED PROPERTIES

• Acid pKa: 19.418219
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.9749
• LogD (pH = 7.4): -1.9749
• Log P: -1.9749
• Molar Refractivity: 44.4015 cm^3
• Polarizability: 21.596542 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• RTECS: OB3700000
• European Hazard Symbols: Highly toxic (T+)
• Risk Statements: R:28-36/37/38
• Safety Statements: S:28-29-36/37/39-45

DETAILS

MP Biomedicals - 05205431

MP Biomedicals Rare Chemical collection