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

• ChemBase ID: 140892
• Molecular Formular: C26H44FeP2
• Molecular Mass: 474.420082
• Monoisotopic Mass: 474.22676217
• SMILES: CC(C)(C)P(C1=C[CH-]C=C1)C(C)(C)C.CC(C)(C)P(C1=C[CH-]C=C1)C(C)(C)C.[Fe+2]
• Canonical SMILES: CC(P(C(C)(C)C)C1=C[CH-]C=C1)(C)C.CC(P(C(C)(C)C)C1=C[CH-]C=C1)(C)C.[Fe+2]
• InChI: InChI=1S/2C13H22P.Fe/c2*1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h2*7-10H,1-6H3;/q2*-1;+2
• InChIKey: WDUDHEOUGWAKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide)
• Synonyms: DBtPF; 1,1′-Bis(di-tert-butylphosphino)ferrocene; 1,1′-Bis(di-tert-butylphosphino)ferrocene; 1,1′-双(二叔丁基膦)二茂铁; 1,1′-双(二叔丁基膦)二茂铁

Database IDs

• CAS Number: 84680-95-5
• MDL Number: MFCD01630818
• PubChem SID: 162235130
• PubChem CID: 71310544

CALCULATED PROPERTIES

• Acid pKa: 15.966046
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.147013
• LogD (pH = 7.4): 2.145428
• Log P: 3.6122
• Molar Refractivity: 65.3359 cm^3
• Polarizability: 26.208088 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75 °C
• Ligand For: Arylations; Buchwald-Hartwig Cross Coupling Reaction; Indole Forming Reactions; Suzuki-Miyaura Coupling

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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

Product Information

• Empirical Formula (Hill Notation): C26H44FeP2

DETAILS

Sigma Aldrich - 695149

Application
Form the diene complexation; carbonyl insertion; cycloaddition; reduction and deoxygenation.
Packaging
1 g in glass bottle
250 mg in glass bottle