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

• ChemBase ID: 142859
• Molecular Formular: C10H8Cl4FeP2
• Molecular Mass: 387.775042
• Monoisotopic Mass: 385.82047174
• SMILES: [CH-]1C=CC(=C1)P(Cl)Cl.[CH-]1C=CC(=C1)P(Cl)Cl.[Fe+2]
• Canonical SMILES: ClP(C1=C[CH-]C=C1)Cl.ClP(C1=C[CH-]C=C1)Cl.[Fe+2]
• InChI: InChI=1S/2C5H4Cl2P.Fe/c2*6-8(7)5-3-1-2-4-5;/h2*1-4H;/q2*-1;+2
• InChIKey: NPMZCAJVVAULRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(dichlorophosphanyl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(dichlorophosphanyl)cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Bis(dichlorophosphino)ferrocene; 1,1′-双(二氯磷)二茂铁

Database IDs

• CAS Number: 142691-70-1
• MDL Number: MFCD01630854
• PubChem SID: 162237085
• PubChem CID: 71310803

CALCULATED PROPERTIES

• Acid pKa: 14.890085
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8451
• LogD (pH = 7.4): 1.8451
• Log P: 3.3726
• Molar Refractivity: 38.6039 cm^3
• Polarizability: 15.011797 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: ≥96%
• Empirical Formula (Hill Notation): C10H8Cl4FeP2

DETAILS

Sigma Aldrich - 698555

Packaging
250 mg in glass bottle
Application
Reactant for synthesis of:
• Ferrocene-based bidentate phosphonite ligands for rhodium(I)-catalyzed enantioselective hydroformylation1
• Metallocene-bridged bisphosphaalkene2Catalyst for synthesis of oligonuclear heterometallic complexes3