lithium phenyl-2,4,6-trimethylbenzoylphosphinate CAS#: 85073-19-4; ChemWhat Code: 1208803
Identification
| Product Name | lithium phenyl-2,4,6-trimethylbenzoylphosphinate |
| IUPAC Name | lithium;phenyl-(2,4,6-trimethylbenzoyl)phosphinate |
| Molecular Structure |  |
| CAS Registry Number | 85073-19-4 |
| MDL Number | MFCD29472537 |
| Synonyms | lithium phenyl-2,4,6- trimethylbenzoylphosphinate, lithium phenyl-2,4,6-trimethylbenzoylphosphinate, LAP |
| Molecular Formula | C16H16LiO3P |
| Molecular Weight | 294.21 |
| InChI | InChI=1S/C16H17O3P.Li/c1-11-9-12(2)15(13(3)10-11)16(17)20(18,19)14-7-5-4-6-8-14;/h4-10H,1-3H3,(H,18,19);/q;+1/p-1 |
| InChI Key | JUYQFRXNMVWASF-UHFFFAOYSA-M |
| Canonical SMILES | [Li+].Cc1cc(c(c(c1)C)C(=O)P(=O)(c2ccccc2)[O-])C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2014/17284 | Macroporous 3-D scaffolds for tissue engineering | 2014 |
Physical Data
| Appearance | White to off white powder |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | water-d2 | ||
| Chemical shifts, Spectrum | 31P | water-d2 | ||
| Chemical shifts | 1H | water-d2 | 29.84 | 300 |
| Chemical shifts | 13c | water-d2 | 125 | |
| Chemical shifts | 1H | water-d2 | 400 |
| lithium phenyl-2,4,6-trimethylbenzoylphosphinate CAS#: 85073-19-4 HNMR |  |
| lithium phenyl-2,4,6-trimethylbenzoylphosphinate CAS#: 85073-19-4 HNMR |  |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | |||
| water | 372 | 179 | |
| Band assignment, Spectrum | methanol |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: phenylphosphonous acid dimethyl ester; mesitylene-2-carboxylic acid chloride Inert atmosphere; Stage #2: With lithium bromide In butanone Inert atmosphere; | 97% |
| Stage #1: phenylphosphonous acid dimethyl ester; mesitylene-2-carboxylic acid chloride at 22℃; under 760.051 Torr; Stage #2: With lithium bromide In butanone at 50℃; under 760.051 Torr; for 0.333333h; | 97% |
| Stage #1: phenylphosphonous acid dimethyl ester; mesitylene-2-carboxylic acid chloride at 20℃; for 24h; Inert atmosphere; Stage #2: With lithium bromide In butanone at 50℃; | 88% |
Safety and Hazards
| GHS Hazard Statements | NONH for all modes of transport |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 294.216 |
| logP | 3.611 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 67.01 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| used as water-based blue light photoinitiator. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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