Triphenylphosphine-3,3′,3”-trisulfonic acid trisodium salt CAS#: 63995-70-0; ChemWhat Code: 38273
Identification
| Product Name | Triphenylphosphine-3,3′,3”-trisulfonic acid trisodium salt |
| IUPAC Name | trisodium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate |
| Molecular Structure |  |
| CAS Registry Number | 63995-70-0 |
| EINECS Number | 264-596-6 |
| MDL Number | MFCD00145472 |
| Beilstein Registry Number | 3584807 |
| Synonyms | trisodium tris(3-sulfophenyl)phosphine, triphenylphosphine-3,3′,3”-trisulfonic acid trisodium salt, 3,3’,3’’-phosphanetriyltris(benzenesulfonic acid) trisodium salt hydrate, 3,3′,3′′-phosphanetriyltris(benzenesulfonic acid) trisodium salt, 3,3′,3′′-phosphinidynetris(benzenesulfonic acid) trisodium salt, triphenylphosphine-3,3’,3’’-trisulfonic acid trisodium salt, triphenylphosphine-3,3′,3′′-trisulfonic acid trisodium salt |
| Molecular Formula | C18H12Na3O9PS3 |
| Molecular Weight | 568.42 |
| InChI | InChI=1S/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3 |
| InChI Key | MYAJTCUQMQREFZ-UHFFFAOYSA-K |
| Canonical SMILES | c1cc(cc(c1)S(=O)(=O)[O-])P(c2cccc(c2)S(=O)(=O)[O-])c3cccc(c3)S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2016/46549 | METHOD FOR PRODUCING 2,7-OCTADIEN-1-OL | 2016 |
| US2006/258622 | Methods of and compositions for reducing neuronal cell death | 2006 |
| EP1529768 | Process for the preparation of TCD-alcohol DM | 2005 |
Physical Data
| Appearance | White powder |
| Solubility | Soluble in water |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| NMR spectrum of the complex | D2O | 25 | β-cyclodextrin, mono-sulfobutyl ether |
| Stability constant of the complex with … | D2O | β-cyclodextrin, tetra-sulfobutyl ether | |
| Stability constant of the complex with … | D2O | β-cyclodextrin, hepta-sulfobutyl ether | |
| NMR spectrum of the complex | D2O | 24.85 | C42H74NO31(1+)*Cl(1-) |
| NMR spectrum of the complex | D2O | 24.85 | C42H74NO31(1+)*Cl(1-) |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | d(4)-methanol | 400 | |
| Chemical shifts | 31P | d(4)-methanol | 161.8 | |
| Chemical shifts, Spectrum | 31P | water-d2 | 242.9 | |
| Chemical shifts, Spectrum | 31P | water-d2 | 25 | 121.5 |
| Chemical shifts | 31P | |||
| Chemical shifts | 31P | water-d2 | ||
| Chemical shifts, Spectrum | 31P | water-d2 | 25 | 75.46 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| ATR (attenuated total reflectance), Spectrum | ||
| Bands, Spectrum | ||
| Bands | tetrahydrofuran, water | |
| Bands | KBr | 1465 – 1204 cm**(-1) |
| Bands | 1200 – 1050 cm**(-1) |
Route of Synthesis (ROS)
| Conditions | Yield |
| In acetonitrile at 25℃; for 72h; Schlenk technique; Inert atmosphere; | 95% |
| In acetonitrile at 20℃; for 72h; Inert atmosphere; Schlenk technique; | 95% |
| In acetonitrile at 20℃; for 72h; Inert atmosphere; Schlenk technique; Experimental Procedure Under argon protection, add in a 50 mL Schlenk bottle(S03Na) 3-R6,4.73 mmol of [C6H5 (EO) 16N + H = C (N (CH3) 2) 2] [CH3SO3-] and (SO3Na)3-R6 10 mL of acetonitrile,The reaction mixture was stirred at room temperature for 72 hours, filtered and the filtrate was removed under reduced pressure to give an orange yellow viscous liquid in 90% yield. | 90% |
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 (97.78%): 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 Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 293190 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 3 years |
| Market Price | USD |
| Use Pattern |
| Triphenylphosphine-3,3′,3”-trisulfonic acid trisodium salt CAS#: 63995-70-0 often used as a catalyst ligand. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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