(4-Methylphenyl) [4-(2-methylpropyl)phenyl] iodonium hexafluorophosphate CAS#: 344562-80-7; ChemWhat Code: 425547

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name(4-Methylphenyl) [4-(2-methylpropyl)phenyl] iodonium hexafluorophosphate
IUPAC Name(4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;hexafluorophosphate
Molecular Structure4-Methylphenyl-4-2-methylpropylphenyl-iodonium-hexafluorophosphate-CAS-344562-80-7
CAS Registry Number 344562-80-7
Synonyms344562-80-7
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 FormulaC17H20F6IP
Molecular Weight496.21
InChIInChI=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 KeyYNDYCGZWQZEBCS-UHFFFAOYSA-N
SMILESCC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)CC(C)C.F[P-](F)(F)(F)(F)F
Patent Information
Patent IDTitlePublication Date
WO2023/195774DIPHENYLIODONIUM SALT FOR PHOTOINITIATOR AND PREPARATION METHOD THEREFOR2023

Physical Data

AppearanceColorless to yellowish liquid

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Chemical shifts1Hchloroform-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
Route of Synthesis (ROS) of (4-Methylphenyl) [4-(2-methylpropyl)phenyl] iodonium hexafluorophosphate CAS 344562-80-7
ConditionsYield
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)skullexclamation-markhealth-hazardenvironment
SignalDanger
GHS Hazard StatementsH302 (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 CodesP260, 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 Weight496.214
HBA0
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)0
Rotatable Bond (RotB)4
Matching Veber Rules2
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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