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

• ChemBase ID: 142405
• Molecular Formular: C34H52FeP2
• Molecular Mass: 578.569202
• Monoisotopic Mass: 578.28936242
• SMILES: C1CCC(CC1)P(C1CCCCC1)C1=C[CH-]C=C1.C1CCC(CC1)P(C1CCCCC1)C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: C1CCC(CC1)P(C1=C[CH-]C=C1)C1CCCCC1.C1CCC(CC1)P(C1=C[CH-]C=C1)C1CCCCC1.[Fe+2]
• InChI: InChI=1S/2C17H26P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*7-8,13-16H,1-6,9-12H2;/q2*-1;+2
• InChIKey: DTQIHJBOJNZKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(dicyclohexylphosphanyl)cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Bis(dicyclohexylphosphino)ferrocene; 1,1′-二(二环己基膦)二茂铁

Database IDs

• CAS Number: 146960-90-9
• MDL Number: MFCD09038820
• PubChem SID: 162236635
• PubChem CID: 71310732

CALCULATED PROPERTIES

• Acid pKa: 15.9886
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8452024
• LogD (pH = 7.4): 3.844492
• Log P: 5.3298
• Molar Refractivity: 79.6547 cm^3
• Polarizability: 32.11117 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-24-26-36/37
• 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

• Purity: 97%
• Empirical Formula (Hill Notation): C34H52FeP2

DETAILS

Sigma Aldrich - 708933

Packaging
1 g in glass bottle
250 mg in glass bottle