λ2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(1S)-1-methoxyethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 138948
• Molecular Formular: C25H25FeOP
• Molecular Mass: 428.284161
• Monoisotopic Mass: 428.09923955
• SMILES: C[C@@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)OC.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CO[C@H](C1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)C.[Fe+2]
• InChI: InChI=1S/C20H20OP.C5H5.Fe/c1-16(21-2)19-14-9-15-20(19)22(17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-2-4-5-3-1;/h3-16H,1-2H3;1-5H;/q2*-1;+2/t16-;;/m0../s1
• InChIKey: UGIBJYDKGSQYFT-SQKCAUCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(1S)-1-methoxyethyl]cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(diphenylphosphanyl)-4-[(1S)-1-methoxyethyl]cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (+)-(S)-1-[(R)-2-(Diphenylphosphino)ferrocenyl]ethyl methyl ether; (+)-(S)-1-[(R)-2-(二苯基膦)二茂铁基]乙基甲基醚

Database IDs

• CAS Number: 74286-11-6
• MDL Number: MFCD00075374
• PubChem SID: 162233199
• PubChem CID: 71310198

CALCULATED PROPERTIES

• Acid pKa: 12.800613
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6227999
• LogD (pH = 7.4): 3.6227982
• Log P: 5.4641
• Molar Refractivity: 93.2658 cm^3
• Polarizability: 36.89661 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 127-128 °C(lit.)
• Optical Rotation: [α]20/D +337°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C25H18FeOP