λ2-iron(2+) ion 3-{[(2-methylprop-2-enoyl)oxy]methyl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 142554
• Molecular Formular: C15H16FeO2
• Molecular Mass: 284.13134
• Monoisotopic Mass: 284.04996725
• SMILES: CC(=C)C(=O)OCC1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CC(=C)C(=O)OCC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C10H11O2.C5H5.Fe/c1-8(2)10(11)12-7-9-5-3-4-6-9;1-2-4-5-3-1;/h3-6H,1,7H2,2H3;1-5H;/q2*-1;+2
• InChIKey: IMRJWEFMXCORQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-{[(2-methylprop-2-enoyl)oxy]methyl}cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-{[(2-methylprop-2-enoyl)oxy]methyl}cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: FMMA; Ferrocenylmethyl methacrylate; 甲基丙烯酸二茂铁基甲酯

Database IDs

• CAS Number: 31566-61-7
• MDL Number: MFCD12546011
• PubChem SID: 162236781
• PubChem CID: 71310760

CALCULATED PROPERTIES

• Acid pKa: 15.899128
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2878923
• LogD (pH = 7.4): 2.2878923
• Log P: 3.5721
• Molar Refractivity: 46.6872 cm^3
• Polarizability: 18.444218 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95% (NMR)
• Contains: Ionol® 46 (Raschig GmbH) as inhibitor
• Empirical Formula (Hill Notation): C15H16FeO2

DETAILS

Sigma Aldrich - 700479

Frequently Asked Questions
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Packaging
1 g in glass bottle
Legal Information
Ionol is a registered trademark of Raschig GmbH