Trimorpholinophosphine oxide CAS#: 4441-12-7; ChemWhat Code: 38263
Identification
| Product Name | Trimorpholinophosphine oxide |
| IUPAC Name | 4-dimorpholin-4-ylphosphorylmorpholine |
| Molecular Structure | |
| CAS Registry Number | 4441-12-7 |
| Synonyms | Trimorpholinophosphine oxide 4441-12-7 4,4′,4”-phosphoryltrimorpholine 4-dimorpholin-4-ylphosphorylmorpholine Phosphoric Trimorpholide Tri(4-morpholinyl)phosphine oxide 4-[bis(morpholin-4-yl)phosphoroso]morpholine K6FWD4S4ZD MFCD00047406 NSC-41250 Phosphoric acid trimorpholide C12H24N3O4P Tri(4-Morpholino)phosphine oxide NSC 41250; Phosphoric Acid Trimorpholide; Phosphoric Trimorpholide; Phosphoryl Trimorpholide; NSC41250 UNII-K6FWD4S4ZD PHOSPHORYL TRIMORPHOLIDE SCHEMBL1276983 DTXSID00196159 Tris-(morpholino)-phosphine oxide PHOSPHORIC ACIDTRIMORPHOLIDE BCP22584 EINECS 224-662-7 NSC 41250 STK664711 AKOS001750430 TRIS(MORPHOLINO)PHOSPHINE OXIDE CS-W002230 DS-2096 SY019073 Trimorpholinophosphine oxide, 99% (HPLC) AI3-61409 Morpholine, 4,4,’4”-phosphinylidynetris- NS00049118 T2748 Morpholine, 4-[di(4-morpholinyl)phosphinyl]- EN300-7388641 A924153 J-513958 MORPHOLINE, 4,4′,4”-PHOSPHINYLIDYNETRIS- |
| Molecular Formula | C12H24N3O4P |
| Molecular Weight | 305.31 |
| InChI | InChI=1S/C12H24N3O4P/c16-20(13-1-7-17-8-2-13,14-3-9-18-10-4-14)15-5-11-19-12-6-15/h1-12H2 |
| InChI Key | WXMQHPKQCPCDQO-UHFFFAOYSA-N |
| Isomeric SMILES | C1COCCN1P(=O)(N2CCOCC2)N3CCOCC3 |
Physical Data
| Appearance | White or white yellowish powder |
| Melting Point, °C | Solvent (Melting Point) |
| 184 – 186 | |
| 155 – 159 | |
| 192 – 194 | |
| 186 – 188 | cyclohexane |
| 192 | ethanol |
| 183 – 185 | acetone |
| 191 – 192 | CCl4 |
| Density, g·cm-3 | Measurement Temperature, °C |
| 1.365 | -98.16 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Enthalpy of association | CCl4 | 20 | H2O |
| IR spectrum of the complex | CCl4 | 20 | H2O |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Spectrum | 1H | |||
| Spectrum | 13C | |||
| Chemical shifts | 1H | chloroform-d1 | 24.84 | |
| Chemical shifts | 13C | chloroform-d1 | 24.84 | |
| Chemical shifts | 31P | chloroform-d1 | 24.84 | |
| Chemical shifts | 31P | 161.9 | ||
| Chemical shifts | 31P |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | potassium bromide |
| Intensity of IR bands, Bands |
Route of Synthesis (ROS)
| Conditions | Yield |
| With trichlorophosphate | |
| With trichlorophosphate In acetonitrile at -0.16℃; for 4h; | |
| With trichlorophosphate In acetonitrile at -0.16℃; for 4h; Experimental Procedure Tris(morpholin-4-yl) phosphine oxide (3) For the preparationof 3, a solution of morpholine (12 mmol) in 5 cm3dry CH3CN was added at 273 K to a solution of P(O)Cl3(2 mmol) in 10 cm3 of the same solvent. After stirring for4 h, the precipitated amine hydrochloride salt (OC4H8-NHHCl) was filtered off and the acetonitrile solution of[OH8C4N]3P(O) was used in a reaction with Cu(NO3)2-4H2O in CH3OH under reflux. Single crystals of 3 wereobtained fortuitously from slow evaporation of the filteredsolution of the mentioned reaction at room temperature.M.p.: 184-186 C (187-188 C [19]); IR (KBr): m = 2965,2847, 1456, 1367, 1325, 1296, 1258, 1207, 1130, 1115,1090, 1024, 956, 918, 847, 733, 675, 621, 571, 518,482 cm-1. | |
| With trichlorophosphate |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H371 (20%): May cause damage to organs [Warning Specific target organ toxicity, single exposure] |
| Precautionary Statement Codes | P260, P261, P264, P264+P265, P270, P271, P280, P302+P352, P304+P340, P305+P351+P338, P308+P316, 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.) |
Source: European Chemicals Agency (ECHA)
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Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database.
Other Data
| Transportation | Under room temperature away from light |
| HS Code | |
| Storage | Under room temperature away from light |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 305.314 |
| logP | -1.761 |
| HBA | 7 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 64.29 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
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