iodylium bis(2,4,6-trimethylpyridine) hexafluoro-λ5-phosphanuide

• ChemBase ID: 149437
• Molecular Formular: C16H23F6IN2P
• Molecular Mass: 515.2358702
• Monoisotopic Mass: 515.0547777
• SMILES: Cc1cc(nc(c1)C)C.Cc1cc(nc(c1)C)C.F[P-](F)(F)(F)(F)F.[IH+]
• Canonical SMILES: F[P-](F)(F)(F)(F)F.Cc1cc(C)nc(c1)C.Cc1cc(C)nc(c1)C.[IH+]
• InChI: InChI=1S/2C8H11N.F6P.H2I/c2*1-6-4-7(2)9-8(3)5-6;1-7(2,3,4,5)6;/h2*4-5H,1-3H3;;1H2/q;;-1;+1
• InChIKey: VJHUELANRSPQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iodylium bis(2,4,6-trimethylpyridine) hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: iodylium bis(2,4,6-collidine) hexafluorophosphate
• Synonyms: Bis(2,4,6-trimethylpyridine)iodine(I) hexafluorophosphate; 双(2,4,6-三甲基吡啶)碘(I)六氟磷酸盐

Database IDs

• CAS Number: 113119-46-3
• PubChem SID: 24870666; 162243602
• PubChem CID: 10918294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.0325026
• LogD (pH = 7.4): 1.2789286
• Log P: 1.5317351
• Molar Refractivity: 38.1253 cm^3
• Polarizability: 14.741129 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124-126 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-36/37/38-42/43
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H335-H360
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H22F6IN2P

DETAILS

Sigma Aldrich - 470562

Packaging
1, 5 g in glass bottle