cyclopenta-2,4-dien-1-ide; iodoironylium; bis(methanidylidyneoxidanium)

• ChemBase ID: 146684
• Molecular Formular: C7H5FeIO2
• Molecular Mass: 303.86287
• Monoisotopic Mass: 303.8683649
• SMILES: [C-]#[O+].[C-]#[O+].C1=C[CH-]C=C1.[Fe+]I
• Canonical SMILES: [CH-]1C=CC=C1.[C-]#[O+].[C-]#[O+].I[Fe+]
• InChI: InChI=1S/C5H5.2CO.Fe.HI/c1-2-4-5-3-1;2*1-2;;/h1-5H;;;;1H/q-1;;;+2;/p-1
• InChIKey: VCRIZDXFYLQUMV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopenta-2,4-dien-1-ide; iodoironylium; bis(methanidylidyneoxidanium)
• IUPAC Traditional name: bis(carbon monoxide); cyclopentadienide; iodoironylium
• Synonyms: Dicarbonylcyclopentadienyliodoiron(II); 二羰基环戊基碘铁

Database IDs

• CAS Number: 12078-28-3
• MDL Number: MFCD00001437
• PubChem SID: 24855105

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 °C (dec.)(lit.)

Safety Information

• RTECS: NO6250000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5FeIO2

DETAILS

Sigma Aldrich - 251119

Packaging
5 g in glass bottle