bis(4-tert-butylphenyl)iodanium nonafluorobutane-1-sulfonate

• ChemBase ID: 147817
• Molecular Formular: C24H26F9IO3S
• Molecular Mass: 692.4165388
• Monoisotopic Mass: 692.05036767
• SMILES: CC(C)(C)c1ccc(cc1)[I+]c1ccc(cc1)C(C)(C)C.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F.CC(c1ccc(cc1)[I+]c1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C20H26I.C4HF9O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-14H,1-6H3;(H,14,15,16)/q+1;/p-1
• InChIKey: DJBAOXYQCAKLPH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-tert-butylphenyl)iodanium nonafluorobutane-1-sulfonate
• IUPAC Traditional name: bis(4-tert-butylphenyl)iodanium nonafluorobutane-1-sulfonate
• Synonyms: Bis(4-tert-butylphenyl)iodonium perfluoro-1-butanesulfonate; 双(4-叔丁基苯基)碘鎓全氟-1-丁磺酸

Database IDs

• CAS Number: 194999-85-4
• MDL Number: MFCD02683473
• PubChem SID: 162242000; 24877794
• PubChem CID: 16216933

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.6535177
• LogD (pH = 7.4): 7.6535177
• Log P: 7.6535177
• Molar Refractivity: 102.2266 cm^3
• Polarizability: 42.674107 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethyl lactate: ~55%; PGMEA: ~40%; γ-butyrolactone: ~65%
• Melting Point: 175-177 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%
• Grade: electronic grade
• Total Acid: <2 × 10-3 mol/kg
• Total Base: <2 × 10-3 mol/kg
• Linear Formula: [(CH3)3CC6H4]2IC4F9SO3

DETAILS

Sigma Aldrich - 531014

Application
Cationic photoinitiator. Photoacid generator.
Packaging
1, 5 g in poly bottle