λ2-iron(2+) ion 3-(carbonochloridoyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 156952
• Molecular Formular: C11H9ClFeO
• Molecular Mass: 248.48656
• Monoisotopic Mass: 247.96913009
• SMILES: C1=C[CH-]C=C1.[CH-]1C=CC(=C1)C(=O)Cl.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.ClC(=O)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C6H4ClO.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H;1-5H;/q2*-1;+2
• InChIKey: HACPXJXLHRBFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(carbonochloridoyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(carbonochloridoyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 1-Chlorocarbonylferrocene; Ferrocenoyl chloride

Database IDs

• CAS Number: 1293-79-4
• PubChem SID: 162251089
• PubChem CID: 71312375

CALCULATED PROPERTIES

• Polarizability: 12.386376 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.728196
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4673835
• LogD (pH = 7.4): 1.4673833
• Log P: 2.2384
• Molar Refractivity: 32.8297 cm^3

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥96.0% (AT)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C11H9ClFeO

DETAILS

Sigma Aldrich - 91032

Application
Derivatization reagent for phenols and alcohols1