((1,3-dioxan-2-yl)methyl)triphenylphosphonium bromide CAS#: 73022-37-4; ChemWhat Code: 1489774
Identification
| Product Name | ((1,3-dioxan-2-yl)methyl)triphenylphosphonium bromide |
| IUPAC Name | 1,3-dioxan-2-ylmethyl(triphenyl)phosphanium;bromide |
| Molecular Structure |  |
| CAS Registry Number | 73022-37-4 |
| Synonyms | 73022-37-4 SCHEMBL4637900 (1,3-Dioxan-2-yl)methylphosphanium bromide DTXSID80600946 ((1,3-Dioxan-2-yl)methyl)triphenylphosphonium bromide ((1,3-Dioxan-2-yl)methyl)triphenylphosphoniumbromide |
| Molecular Formula | C23H24BrO2P |
| Molecular Weight | 443.3 |
| InChI | InChI=1S/C23H24O2P.BrH/c1-4-11-20(12-5-1)26(21-13-6-2-7-14-21,22-15-8-3-9-16-22)19-23-24-17-10-18-25-23;/h1-9,11-16,23H,10,17-19H2;1H/q+1;/p-1 |
| InChI Key | SIXFAAOXDKTBRO-UHFFFAOYSA-M |
| Isomeric SMILES | C1COC(OC1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-] |
Physical Data
| Appearance | Powder |
Spectra
No data available
Route of Synthesis (ROS)
| Conditions | Yield |
| With 18-crown-6 ether; sodium hydride In tetrahydrofuran at 0 – 60℃; for 0.166667h; Wittig-Horner Reaction; Experimental Procedure 9.1 (1) Synthesis of compound KSLOH09 Compound KSLOH08 (2 g, 7.11 mmol) was dissolved in 50 mL of tetrahydrofuran,(1,3-dioxane-2-methyl)triphenylphosphonium bromide (6.104 g, 14.228 mmol) was added under stirring at 0°C,Sodium hydride (60% oil dispersion) (1.422 g, 35.55 mmol),18-crown-6 ether (178mg, 25mg/mmol),After stirring for 10 min,The temperature was raised to 50-60°C, and the reaction was carried out overnight.The next day, a small amount of water was added to the reaction solution to quench,Then 1M HCl solution was added to the reaction solution and stirred.TLC monitoring,After the reaction is over,Adjust pH to 7 with ammonia,The mixture was extracted three times with ethyl acetate,Combine the organic phases,After drying with anhydrous Na2SO4,spin dry,A total of 2 g of KSLOH09 were obtained by column chromatography,as a yellow solid,Yield was 92%. | 92% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | Store at 2~8° for long time. |
| HS Code | |
| Storage | Store at 2~8° for long time. |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 443.32 |
| logP | 7.198 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 18.46 |
| Rotatable Bond (RotB) | 5 |
| Matching Veber Rules | 2 |
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