TPO CAS#: 75980-60-8; 凯望编码 (ChemWhat Code): 69439
Identification
| 英文名 | TPO |
| IUPAC Name | diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone |
| 分子结构 |  |
| CAS编号 | 75980-60-8 |
| EINECS Number | 278-355-8 |
| MDL Number | MFCD00192110 |
| 别名 | (2,4,6-trimethylbenzoyl)diphenylphosphine oxide, (2,4,6-Trimethylbenzoyl)diphenylphosphine oxide, diphenyl-2,4,6-trimethylbenzoil phosphine oxide |
| 分子式 | C22H21O2P |
| 分子量 | 348.375 |
| InChI | InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 |
| InChI Key | VFHVQBAGLAREND-UHFFFAOYSA-N |
| Canonical SMILES | Cc1cc(c(c(c1)C)C(=O)P(=O)(c2ccccc2)c3ccccc3)C |
Physical Data
| Appearance | Pale yellow crystal or powder |
| Flash Point | 230 °F |
| Refractive index | n20/D 1.475(lit.) |
| Melting Point, °C |
| 92 – 93 |
| 91 – 94 |
| 92 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Partner (Association (MCS)) |
| Further physical properties of the complex | H2O | sodium octyl sulphate |
| Further physical properties of the complex | H2O | sodium dodecyl-sulfate |
| UV/VIS spectrum of the complex | benzene |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Coupling Nuclei | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| Chemical shifts, Spectrum | 13C | 31P | chloroform-d1 | 100 |
| Chemical shifts, Spectrum | 31P | chloroform-d1 | 162 | |
| Chemical shifts | 1H | chloroform-d1 | 400 | |
| Chemical shifts | 13C | chloroform-d1 | 125 | |
| Spectrum | 31P | benzene | ||
| Chemical shifts | 31P | D2O, various solvent(s) | ||
| CIDNP |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | acetonitrile | excited state. Object(s) of Study: time dependence |
| Bands | CH2Cl2 | 1668 cm**(-1) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | acetonitrile | |||
| Spectrum | dimethyl sulfoxide | |||
| Spectrum | dichloromethane | 380 | 636 | |
| Band assignment, Spectrum | ||||
| N,N-dimethyl-formamide | 280, 360, 380, 400 | |||
| Spectrum | various solvent(s), benzene | Ratio of solvents: 3:1. Remark: 25 deg C | ||
| benzene | 381, 355 | 548, 260 |
| TPO CAS#: 75980-60-8 UV Absorption Spectrum |  |
| Description (ESR Spectroscopy) | Solvents (ESR Spectroscopy) | Comment (ESR Spectroscopy) |
| Spectrum | ethyl acetate | |
| Spectrum | ethyl acetate | in the presence of organic compounds |
Route of Synthesis (ROS)
| Conditions | Yield |
| With manganese(IV) oxide In dichloromethane at 20℃; | 98% |
| With vanadium(V) oxide; dihydrogen peroxide at 8 – 25℃; for 3.5h; Reagent/catalyst; Green chemistry; | 96% |
| With tert.-butylhydroperoxide In dichloromethane at 5 – 20℃; for 6.5h; Reagent/catalyst; | 92.5% |
| With tert.-butylhydroperoxide at 8 – 20℃; for 4.5h; Reagent/catalyst; Temperature; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H361f: Suspected of damaging fertility [Warning Reproductive toxicity] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P201, P202, P281, P308+P313, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 9; Packaging Group: III; UN Number: 3077 |
| Under the room temperature and away from light | |
| HS Code | 293190 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 348.381 |
| logP | 6.059 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 43.95 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| General chemicals |
| Photoinitiator |
| Polymers/polymer applications |
| radiation polymerization curing materials |
| absorbing transmitted light to initiate polymerization |
| dental sealant composition containing nanometer-sized silica particles and polymerizable resins |
| photoinitiator for wood coating composition |
| energy beam sensitive radical polymerizing initiator |
| initiator |
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