λ2-iron(2+) ion bis(3-[bis(diethylamino)phosphanyl]cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 144260
• Molecular Formular: C26H48FeN4P2
• Molecular Mass: 534.478642
• Monoisotopic Mass: 534.27035832
• SMILES: CCN(CC)P(C1=C[CH-]C=C1)N(CC)CC.CCN(CC)P(C1=C[CH-]C=C1)N(CC)CC.[Fe+2]
• Canonical SMILES: CCN(P(C1=C[CH-]C=C1)N(CC)CC)CC.CCN(P(C1=C[CH-]C=C1)N(CC)CC)CC.[Fe+2]
• InChI: InChI=1S/2C13H24N2P.Fe/c2*1-5-14(6-2)16(15(7-3)8-4)13-11-9-10-12-13;/h2*9-12H,5-8H2,1-4H3;/q2*-1;+2
• InChIKey: NQOGHBOCZGSRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-[bis(diethylamino)phosphanyl]cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-[bis(diethylamino)phosphanyl]cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Bis[bis(diethylamino)phosphino]ferrocene

Database IDs

• CAS Number: 142691-71-2
• MDL Number: MFCD13182460
• PubChem SID: 162238476
• PubChem CID: 71311064

CALCULATED PROPERTIES

• Acid pKa: 10.87329
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75757694
• LogD (pH = 7.4): 0.75744766
• Log P: 3.05
• Molar Refractivity: 73.1125 cm^3
• Polarizability: 29.209908 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 154.4 °F; 68 °C
• Density: 1.101 g/mL at 25 °C
• Refractive Index: n20/D 1.565

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C26H48FeN4P2

DETAILS

Sigma Aldrich - 725390

Packaging
1 g in glass bottle