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

• ChemBase ID: 139304
• Molecular Formular: C22H36FeP2
• Molecular Mass: 418.313762
• Monoisotopic Mass: 418.16416191
• SMILES: CC(C)P(C1=C[CH-]C=C1)C(C)C.CC(C)P(C1=C[CH-]C=C1)C(C)C.[Fe+2]
• Canonical SMILES: CC(P(C1=C[CH-]C=C1)C(C)C)C.CC(P(C1=C[CH-]C=C1)C(C)C)C.[Fe+2]
• InChI: InChI=1S/2C11H18P.Fe/c2*1-9(2)12(10(3)4)11-7-5-6-8-11;/h2*5-10H,1-4H3;/q2*-1;+2
• InChIKey: IDLVJIDYJDJHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-[bis(propan-2-yl)phosphanyl]cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(diisopropylphosphanyl)cyclopenta-2,4-dien-1-ide)
• Synonyms: 1,1′-Bis(diisopropylphosphino)ferrocene; 1,1′-双(二异丙基膦)二茂铁

Database IDs

• CAS Number: 97239-80-0
• MDL Number: MFCD02684559
• PubChem SID: 24880916; 162233552
• PubChem CID: 71310232

CALCULATED PROPERTIES

• Acid pKa: 15.972416
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.794616
• LogD (pH = 7.4): 1.8679593
• Log P: 3.6708
• Molar Refractivity: 55.9611 cm^3
• Polarizability: 22.514492 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52 °C(lit.)
• Flash Point: >110 °C; >230 °F

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): C22H36FeP2

DETAILS

Sigma Aldrich - 578266

Packaging
500 mg in glass bottle