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

• ChemBase ID: 135426
• Molecular Formular: C11H10FeO2
• Molecular Mass: 230.0409
• Monoisotopic Mass: 230.00301706
• SMILES: C1=C[CH-]C=C1.[CH-]1C=CC(=C1)C(=O)O.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.OC(=O)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H;/q2*-1;+2
• InChIKey: BAJHDUZEIKRKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-carboxycyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-carboxycyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: Carboxyferrocene; Carboxylferrocene; Cyclopentadienecarboxylic acid; Ferrocenoic acid; (Carboxycyclopentadienyl)cyclopentadienyliron; Ferrocenecarboxylic acid; Ferrocenemonocarboxylic acid; Ferrocenylcarboxylic acid; 二茂铁羧酸; 二茂铁甲酸

Database IDs

• CAS Number: 1271-42-7
• EC Number: 215-040-6
• MDL Number: MFCD00001430
• PubChem SID: 162229700; 24846745; 24869991
• PubChem CID: 6477916

CALCULATED PROPERTIES

• Acid pKa: 4.548758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.062101122
• LogD (pH = 7.4): -1.8350912
• Log P: 1.7639
• Molar Refractivity: 28.9712 cm^3
• Polarizability: 11.007128 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (Fe); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C11H10FeO2

DETAILS

Sigma Aldrich - 106887

Application
Used to esterify complex mixtures of phenols and alcohols for analysis by GCMS.1
Packaging
1, 10 g in glass bottle