λ2-iron(2+) ion bis(3-[(2S,5S)-2,5-dimethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)

• ChemBase ID: 140540
• Molecular Formular: C22H32FeP2
• Molecular Mass: 414.282002
• Monoisotopic Mass: 414.13286178
• SMILES: C[C@H]1CC[C@@H](P1C1=C[CH-]C=C1)C.C[C@H]1CC[C@@H](P1C1=C[CH-]C=C1)C.[Fe+2]
• Canonical SMILES: C[C@H]1CC[C@@H](P1C1=C[CH-]C=C1)C.C[C@H]1CC[C@@H](P1C1=C[CH-]C=C1)C.[Fe+2]
• InChI: InChI=1S/2C11H16P.Fe/c2*1-9-7-8-10(2)12(9)11-5-3-4-6-11;/h2*3-6,9-10H,7-8H2,1-2H3;/q2*-1;+2/t2*9-,10-;/m00./s1
• InChIKey: QXXSYUGLJIMLFH-VUTIHBPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-[(2S,5S)-2,5-dimethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-[(2S,5S)-2,5-dimethylphospholan-1-yl]cyclopenta-2,4-dien-1-ide)
• Synonyms: (S,S)-Methyl-Ferrocelane; 1,1'-Bis[(2S,5S)-2,5-dimethyl-1-phospholanyl]ferrocene; S,S-Me-Ferrocelane™; 1,1′-Bis[(2S,5S)-2,5-dimethylphospholano]ferrocene; 1,1′-双[(2S,5S)-2,5-二甲基磷杂环戊基]二茂铁

Database IDs

• CAS Number: 162412-87-5
• MDL Number: MFCD09265089
• PubChem SID: 24885290; 162234784
• PubChem CID: 71310453

CALCULATED PROPERTIES

• Acid pKa: 14.288996
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4885601
• LogD (pH = 7.4): 1.6212895
• Log P: 3.3114
• Molar Refractivity: 54.0049 cm^3
• Polarizability: 21.772312 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88.9-98.5 °C; 88-99°C
• Optical Rotation: [α]22/D -331°, c = 1 in chloroform-d; -331 (c=1 in chloroform)

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97+%
• Empirical Formula (Hill Notation): C22H32FeP2

DETAILS

Sigma Aldrich - 675598

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Kanata Chemical Technologies Inc. for research purposes only. These compounds were made and sold under license from E.I. du Pont de Nemours and Company, which license does not include the right to use the compounds in producing products for sale in the pharmaceutical field.
Ferrocelane is a trademark of Kanata Chemical Technologies, Inc.
Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands