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

• ChemBase ID: 149175
• Molecular Formular: C34H28Cl2FeNiP2
• Molecular Mass: 683.978042
• Monoisotopic Mass: 681.97460992
• SMILES: c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.Cl[Ni]Cl.[Fe+2]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.Cl[Ni]Cl.[Fe+2]
• InChI: InChI=1S/2C17H14P.2ClH.Fe.Ni/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;;;;/h2*1-14H;2*1H;;/q2*-1;;;2*+2/p-2
• InChIKey: YEIOLSIOGKBJAR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) dichloronickel
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) nickel chloride
• Synonyms: Ni(dppf)Cl2; [1,1′-Bis(diphenylphosphino)ferrocene]dichloronickel(II); [1,1′-双(二苯基膦)二茂铁]二氯化镍(II)

Database IDs

• CAS Number: 67292-34-6
• MDL Number: MFCD00270284
• PubChem SID: 162243343; 24870665
• PubChem CID: 71311390

CALCULATED PROPERTIES

• Acid pKa: 13.124334
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7805
• LogD (pH = 7.4): 3.7804992
• Log P: 5.308
• Molar Refractivity: 77.2799 cm^3
• Polarizability: 30.728716 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 285 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-42/43
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334-H350
• GHS Precautionary statements: P201-P261-P280-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C34H28Cl2FeNiP2

DETAILS

Sigma Aldrich - 470554

Packaging
1, 5 g in glass bottle