1-cyclopentylethan-1-one cyclopentane iron

• ChemBase ID: 104085
• Molecular Formular: C12H22FeO
• Molecular Mass: 238.14748
• Monoisotopic Mass: 238.10200282
• SMILES: [Fe].CC(=O)C1CCCC1.C1CCCC1
• Canonical SMILES: C1CCCC1.CC(=O)C1CCCC1.[Fe]
• InChI: InChI=1S/C7H12O.C5H10.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h7H,2-5H2,1H3;1-5H2
• InChIKey: CZHZORXSNFKIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentylethan-1-one cyclopentane iron
• IUPAC Traditional name: cyclopentamin ethanone, 1-cyclopentyl- iron
• Synonyms: Acetoferrocene; 1-Acetylferrocene; Ferrocenyl methyl ketone; (Acetylcyclopentadienyl) cyclopentadienyl-iron; Monacetylferrocene; ACETYLFERROCENE

Database IDs

• CAS Number: 1271-55-2
• EC Number: 215-043-2
• PubChem SID: 162091478
• PubChem CID: 44134489

CALCULATED PROPERTIES

• Acid pKa: 19.477036
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7752134
• LogD (pH = 7.4): 1.7752134
• Log P: 1.7752134
• Molar Refractivity: 32.796 cm^3
• Polarizability: 12.9650955 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

• Storage Condition: Room Temperature (15-30°C)
• RTECS: OB3700000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: R:28-36/37/38
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02154694

Crystalline