n-Butyl di(tert-butyl)phosphonium tetrafluoroborate CAS#: 1816254-91-7; ChemWhat Code: 1490175
Identification
| Product Name | n-Butyl di(tert-butyl)phosphonium tetrafluoroborate |
| IUPAC Name | butyl(ditert-butyl)phosphanium;tetrafluoroborate |
| Molecular Structure |  |
| CAS Registry Number | 1816254-91-7 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | Butyl[bis(2-methyl-2-propanyl)]phosphonium tetrafluoroborate [ACD/IUPAC Name] Butyl[bis(2-methyl-2-propanyl)]phosphoniumtetrafluoroborat [German] [ACD/IUPAC Name] Tétrafluoroborate de butyl[bis(2-méthyl-2-propanyl)]phosphonium [French] [ACD/IUPAC Name] |
| Molecular Formula | C12H28BF4P |
| Molecular Weight | 290.13 |
| InChI | InChI=1S/C12H27P.BF4/c1-8-9-10-13(11(2,3)4)12(5,6)7;2-1(3,4)5/h8-10H2,1-7H3;/q;-1/p+1 |
| InChI Key | LRFPAUOJHILISZ-UHFFFAOYSA-O |
| Canonical SMILES | CCCC[PH+](C(C)(C)C)C(C)(C)C.F[B-](F)(F)F |
| Patent Information | |
| No data available |
Physical Data
| Appearance | White to Off-white crystalline powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| No data available |
Route of Synthesis (ROS)
| No data available |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| For short-term storage, it can be stored in a conventional sealed container (within 6 months) | |
| HS Code | 290621 |
| Storage | The product slowly oxidizes when exposed to air. For long-term storage, it needs to be vacuum packed and refrigerated (more than 2 years) |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 290.133 |
| logP | 7.291 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 13.59 |
| Rotatable Bond (RotB) | 5 |
| Matching Veber Rules | 2 |
| Use Pattern |
| The large sterically hindered phosphine ligand and its complex with the precious metal palladium are highly active C-C and C-N coupling reaction catalysts, which can efficiently catalyze the coupling reaction of aryl chloride with aryl boronic acid or aryl amine. |
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