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

• ChemBase ID: 141893
• Molecular Formular: C22H20FeP2
• Molecular Mass: 402.186722
• Monoisotopic Mass: 402.0389614
• SMILES: c1ccc(cc1)PC1=C[CH-]C=C1.c1ccc(cc1)PC1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: c1ccc(cc1)PC1=C[CH-]C=C1.c1ccc(cc1)PC1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/2C11H10P.Fe/c2*1-2-6-10(7-3-1)12-11-8-4-5-9-11;/h2*1-9,12H;/q2*-1;+2
• InChIKey: LOPINJUVMVOQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(phenylphosphanyl)cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(phenylphosphanyl)cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Bis(phenylphosphino)ferrocene; 1,1′-双(苯基膦基)二茂铁

Database IDs

• CAS Number: 480444-12-0
• MDL Number: MFCD05865160
• PubChem SID: 162236126; 24879168
• PubChem CID: 71310703

CALCULATED PROPERTIES

• Acid pKa: 14.593432
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.852295
• LogD (pH = 7.4): 1.8522999
• Log P: 3.3798
• Molar Refractivity: 52.6056 cm^3
• Polarizability: 21.088335 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H20FeP2

DETAILS

Sigma Aldrich - 555088

Packaging
1 g in glass bottle
Application
Reactant for:
• Synthesis of gold phosphido complexes1
• Asymmetric alkylation2