(4-Methylphenyl) [4-(2-methylpropyl)phenyl] iodonium hexafluorophosphate CAS#: 344562-80-7; ChemWhat Code: 425547
Identification
| Product Name | (4-Methylphenyl) [4-(2-methylpropyl)phenyl] iodonium hexafluorophosphate |
| IUPAC Name | (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;hexafluorophosphate |
| Molecular Structure |  |
| CAS Registry Number | 344562-80-7 |
| Synonyms | 344562-80-7 Iodonium, (4-methylphenyl)[4-(2-methylpropyl)phenyl]-, hexafluorophosphate(1-) DTXSID7074905 Iodonium, (4-methylphenyl)(4-(2-methylpropyl)phenyl)-, hexafluorophosphate(1-) Iodonium, (4-methylphenyl)(4-(2-methylpropyl)phenyl)-, hexafluorophosphate(1-) (1:1) Iodonium, (4-methylphenyl)[4-(2-methylpropyl)phenyl]-, hexafluorophosphate(1-) (1:1) DTXCID8038859 (4-Methylphenyl) [4-(2-methylpropyl)phenyl] iodonium hexafluorophosphate (4-Isobutylphenyl)(p-tolyl)iodonium hexafluorophosphate(V) (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;hexafluorophosphate SCHEMBL29351331 YNDYCGZWQZEBCS-UHFFFAOYSA-N MFCD21604561 DB-327830 NS00078576 G70508 (4-methylphenyl)[4-(2-methylpropyl)phenyl]iodonium hexafluorophosphate (4-Isobutylphenyl)(p-tolyl)iodonium Hexafluorophosphate (ca. 70% in Propylene Carbonate) (4-methylphenyl)[4-(2-methylpropyl)phenyl]iodanium; hexafluoro–phosphanuide (4-methylphenyl)[4-(2-methylpropyl)phenyl]iodanium; hexafluoro-lambda-phosphanuide (4-Isobutylphenyl)(4-methylphenyl)iodonium Hexafluorophosphate (ca. 70% in Propylene Carbonate) |
| Molecular Formula | C17H20F6IP |
| Molecular Weight | 496.21 |
| InChI | InChI=1S/C17H20I.F6P/c1-13(2)12-15-6-10-17(11-7-15)18-16-8-4-14(3)5-9-16;1-7(2,3,4,5)6/h4-11,13H,12H2,1-3H3;/q+1;-1 |
| InChI Key | YNDYCGZWQZEBCS-UHFFFAOYSA-N |
| SMILES | CC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)CC(C)C.F[P-](F)(F)(F)(F)F |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2023/195774 | DIPHENYLIODONIUM SALT FOR PHOTOINITIATOR AND PREPARATION METHOD THEREFOR | 2023 |
Physical Data
| Appearance | Colorless to yellowish liquid |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 |
| Description (IR Spectroscopy) |
| Bands, Spectrum |
Route of Synthesis (ROS)
![Route of Synthesis (ROS) of (4-Methylphenyl) [4-(2-methylpropyl)phenyl] iodonium hexafluorophosphate CAS 344562-80-7](https://www.chemwhat.com/wp-content/uploads/2017/12/Route-of-Synthesis-ROS-of-4-Methylphenyl-4-2-methylpropylphenyl-iodonium-hexafluorophosphate-CAS-344562-80-7.png)
| Conditions | Yield |
| Stage #1: 1-phenyl-2-methylpropane; 4-Iodotoluene With sodium persulfate; toluene-4-sulfonic acid at 20℃; for 20h; Stage #2: With potassium hexafluorophosphate for 10h; Experimental Procedure 1-4 Example 4 (1) 23.7 g of p-toluenesulfonic acid, 11.5 g of sodium persulfate, 10 g of p-iodotoluene and 7.2 g of isobutylbenzene were added to a reaction kettle in sequence and reacted at room temperature for 20 hours;(2) After adding 14 g of potassium hexafluorophosphate to the reaction solution obtained in step (1), the reaction was continued for 10 hours, washed twice with water and petroleum ether respectively, and concentrated to obtain a yellow viscous liquid with a yield of 87% and a purity of 99.27%. | 87% |
Safety and Hazards
| Pictogram(s) |     |
| Signal | Danger |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] |
| Precautionary Statement Codes | P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P319, P321, P330, P333+P317, P362+P364, P391, and P501 |
Other Data
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 496.214 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4-Isobutylphenyl-4′-methylphenyliodonium hexafluorophosphate CAS 344562-80-7 is the most commonly used cationic photoinitiator, which can be sensitized by ITX and DETX to achieve longer absorption (LED curing) |
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