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Molecule
4,4′-Dimethyldiphenyliodonium Hexafluorophosphate
CAS: 60565-88-0 · C14H14F6IP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60565-88-0
- Molecular Formula
- C14H14F6IP
- Molecular Mass
- 454.13 g/mol
Identifiers
CAS Registry Number
60565-88-0
SMILES
Cc1ccc([I+]c2ccc(C)cc2)cc1.F[P-](F)(F)(F)(F)F
InChI Key
LHLVGWWCRPPKBC-UHFFFAOYSA-N
InChI
InChI=1S/C14H14I.F6P/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-7(2,3,4,5)6/h3-10H,1-2H3;/q+1;-1
Names and Synonyms
- 4,4′-Dimethyldiphenyliodonium Hexafluorophosphate Synonym
- Iodonium, bis(4-methylphenyl)-, hexafluorophosphate(1-) (1:1) Synonym
- Iodonium, bis(4-methylphenyl)-, hexafluorophosphate(1-) Synonym
- Phosphate(1-), hexafluoro-, bis(4-methylphenyl)iodonium Synonym
- 4,4′-Dimethyldiphenyliodonium hexafluorophosphate Synonym
- Bis(p-methylphenyl)iodonium hexafluorophosphate Synonym
- Bis(p-tolyl)iodonium hexafluorophosphate Synonym
- IHT-PI 820 Synonym
- Omnicat 820 Synonym
- Omnicat 445 Synonym
- R-Gen 1130 Synonym
- Omnicat 440 Synonym
- IHT-PI 445 Synonym
- Omni 440 Synonym
- IHT-PI 440 Synonym
- Bis(4-methylphenyl)iodonium hexafluorophosphate Synonym
- UV 2257 Synonym
- PAG 30101 Synonym
- Chemcure CAT 3 Synonym
- Deuteron UV 2257 Synonym
- PI 820 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.13 g/mol | CAS Common Chemistry |
| 454.13199999999995 g/mol | RDKit | |
| 454.132 g/mol | RDKit | |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].[I+](C1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14I.F6P/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-7(2,3,4,5)6/h3-10H,1-2H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHLVGWWCRPPKBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-Dimethyldiphenyliodonium hexafluorophosphate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.8142400000000025 | RDKit |
| 3.8142 | RDKit | |
| Molar Refractivity | 73.32000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 453.978204398 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 454.13 g/mol. Edit any field — others recompute live.
