1,1’-Bis(dicyclohexylphosphino)ferrocene CAS#: 146960-90-9; 凯望编码 (ChemWhat Code): 1411349

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

Identification

英文名1,1’-Bis(dicyclohexylphosphino)ferrocene
IUPAC Name
分子结构structure of 1,1’-Bis(dicyclohexylphosphino)ferrocene CAS 146960-90-9
CAS编号 146960-90-9
EINECS Number623-251-3
MDL NumberMFCD09038820
Beilstein Registry Number
别名146960-90-9 [RN]
Dicyclohexyl(cyclopentyl)phosphin -eisen (2:1) [German] [ACD/IUPAC Name]
Dicyclohexyl(cyclopentyl)phosphine – fer (2:1) [French] [ACD/IUPAC Name]
Dicyclohexyl(cyclopentyl)phosphine – iron (2:1) [ACD/IUPAC Name]
MFCD09038820 [MDL number]
Phosphine, dicyclohexylcyclopentyl-, iron salt (2:1) [ACD/Index Name]
1,1-Bis(Dicyclohexylphosphino)Ferrocene
1,1′-BIS(DICYCLOHEXYLPHOSPHINO)FERROCENE [ACD/IUPAC Name]
dCypf
分子式C34H44FeP2
分子量570.52
InChI
InChI Key
Canonical SMILES
Patent Information
Patent IDTitlePublication Date
CN104861001A ferrocene diphosphine ligand preparation method2017

Physical Data

AppearanceYellow solid

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1400
Chemical shifts, Spectrum31Pchloroform-d1400

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,1’-Bis(dicyclohexylphosphino)ferrocene CAS 146960-90-9

ConditionsYield
In methanol; dichloromethane at 20℃; for 24h; Inert atmosphere; Reflux;75%
Experimental Procedure
4.2.6. [Au<sub>2</sub>(μ<sub>1</sub>-CN)<sub>2</sub>(k<sup>1</sup>-P,P-dcpf)] (6)
1,1′-Bis(dicyclohexylphosphino)ferrocene (dcpf) (0.578 g, 1.0 mmol) was added to a solution of gold(I) cyanide (0.223 g, 1.0 mmol) in 30 mL CH3OH:CH2Cl2 (50:50 V/V) mixture at room temperature. The resultant suspension was refluxed with stirring under nitrogen atmosphere for 24 h. Slowly, the colour of the solution changed from light yellowish orange to dark yellowish orange colour. The resulting solution was evaporated to dryness to give a yellowish orange solid which was then extracted with dichloromethane (20 mL). The addition of hexane (100 mL) to this solution led to yellow needle shaped diffraction quality crystals. These were separated and washed with hexane and dried. Yield: (0.768 g, 75 %). Anal. Calc. for C36H52N2P2Au2Fe: C, 42.19; H, 5.08; N,2.73. Found: C, 42.32; H, 5.32; N, 2.94. IR (cm-1, KBr): n 3401, 2930, 2850, 2360, 2340, 2151(CN), 1730, 1440, 1240, 1164, 1110, 1032, 868, 630, 490. 1H NMR (δ ppm, 400 MHz, CDCl3, 298 K), 4.40 (s, 4H, C5H4), 4.22 (s, 4H, C5H4), 2.71-1.22 (m, 44H, Cy). 31P{1H}: δ 41.6 (s) (Sharp). UV/Vis: λmax (ε [dm3 mol-1 cm-1]) 267 (10,727), 460 (23,595). ESI-MS (m/z): 1024.1 (M+).

Safety and Hazards

No data available


Other Data

TransportationStore at 2-8°C for long time and protected with inert gas; Keep container tightly closed and away from light; Avoid contacting with water, oxidizing agents and high temperature.
HS Code
StorageStore at 2-8°C for long time and protected with inert gas; Keep container tightly closed and away from light; Avoid contacting with water, oxidizing agents and high temperature.
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
分子量578.581
logP-0.047
HBA0
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)27.18
Rotatable Bond (RotB)6
Matching Veber Rules2
Bioactivity
In vitro: Efficacy
Quantitative Results
Toxicity/Safety Pharmacology
Quantitative Results
Use Pattern
1,1’-Bis(dicyclohexylphosphino)ferrocene CAS#: 146960-90-9is used in Phosphorus ligand.

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