bis(4-tert-butylphenyl)iodanium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 142798
• Molecular Formular: C20H26F6IP
• Molecular Mass: 538.2890902
• Monoisotopic Mass: 538.07210478
• SMILES: CC(C)(C)c1ccc(cc1)[I+]c1ccc(cc1)C(C)(C)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CC(c1ccc(cc1)[I+]c1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C20H26I.F6P/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-7(2,3,4,5)6/h7-14H,1-6H3;/q+1;-1
• InChIKey: CJLLNCQWBHTSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-tert-butylphenyl)iodanium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: bis(4-tert-butylphenyl)iodanium hexafluorophosphate
• Synonyms: Bis(4-tert-butylphenyl)iodonium hexafluorophosphate; 双(4-叔丁基苯基)碘鎓六氟磷酸酯

Database IDs

• CAS Number: 61358-25-6
• MDL Number: MFCD06797070
• Beilstein Number: 5721061
• PubChem SID: 162237024
• PubChem CID: 13906852

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: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥97.5% (TLC); 98%
• Empirical Formula (Hill Notation): C20H26F6IP

DETAILS

Sigma Aldrich - 726206

Packaging
1, 5 g in poly bottle