1,1′-BIS(DI-TERT-BUTYLPHOSPHINO)FERROCENE CAS#: 84680-95-5; ChemWhat Code: 38731

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name1,1′-BIS(DI-TERT-BUTYLPHOSPHINO)FERROCENE CAS#: 84680-95-5
IUPAC Nameditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+)
Molecular Structure
CAS Registry Number 84680-95-5
EINECS NumberNo data available
MDL NumberMFCD01630818
Beilstein Registry NumberNo data available
Synonyms1,1′-bis(di-tertbutylphosphino)ferrocene(di-tert-butylphosphino)ferrocene1,1′-bis(di-t-butylphosphino)ferrocenedtbpf1,1’-bis(di-tert-butylphosphino)ferrocene1,1′-bis(di-tert-butylphosphino)ferrocene1,1′-bis[bis(1,1-dimethylethyl)-phosphino]ferrocene
Molecular FormulaC26H44FeP2
Molecular Weight474.431
InChIInChI=1S/2C13H27P.Fe/c21-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h211H,7-10H2,1-6H3;
InChI KeyUZYCNUZAAUDQLS-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)P([C]1[CH][CH][CH][CH]1)C(C)(C)C.CC(C)(C)P([C]1[CH][CH][CH][CH]1)C(C)(C)C.[Fe]
Patent Information
No data available

Physical Data

AppearanceYellow to brown solid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum31Pchloroform-d1400
Description (Mass Spectrometry)
high resolution mass spectrometry (HRMS), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
in the presence of additive(s)1,2-dichloro-ethane308, 4546100, 1040

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,1'-BIS(DI-TERT-BUTYLPHOSPHINO)FERROCENE CAS# 84680-95-5
Route of Synthesis (ROS) of 1,1′-BIS(DI-TERT-BUTYLPHOSPHINO)FERROCENE CAS# 84680-95-5
ConditionsYield
In chloroform for 24h; Reflux;70%
In chloroform (Ar); std. Schlenk technique; soln. of Fe complex and S in CHCl3 was refluxed with stirring for 3 h; cooled to room temp.; filtered; filtrate concd. (vac.); MeOH added; keptin freezer for 18 h; filtered; dried (vac.); elem. anal.;61%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight94.116
logP-0.047
HBA2
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)38.91
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
Commonly used for phosphorus ligands

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