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

• ChemBase ID: 303772
• Molecular Formular: C38H28CrFeO4P2
• Molecular Mass: 718.415142
• Monoisotopic Mass: 718.02172764
• SMILES: C(#[O+])[Cr-4](C#[O+])(C#[O+])C#[O+].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(c1ccccc1)C1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.[O+]#C[Cr-4](C#[O+])(C#[O+])C#[O+].[Fe+2]
• InChI: InChI=1S/2C17H14P.4CO.Cr.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;4*1-2;;/h2*1-14H;;;;;;/q2*-1;4*+1;-4;+2
• InChIKey: SXGYBFKGZFHRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) tetrakis(oxidaniumylidynemethyl)chromiumtetrauide
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) tetrakis(oxidaniumylidynemethyl)chromiumtetrauide
• Synonyms: [1,1'-Bis(diphenylphosphino)ferrocene]tetracarbonylchromium; [1,1'-双(二苯基膦)二茂铁]四羰基铬

Database IDs

• CAS Number: 67292-31-3
• MDL Number: MFCD03427158

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

• Apperance: Powder
• Melting Point: 136-139°C dec.

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN3466
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/25-36/37/38
• Safety Statements: 4-9-20-26-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H331-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99%