triphenyl[4-(triphenylphosphaniumyl)butyl]phosphanium dibromide

• ChemBase ID: 89797
• Molecular Formular: C40H38Br2P2
• Molecular Mass: 740.485242
• Monoisotopic Mass: 738.08154848
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
• Canonical SMILES: C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C40H38P2.2BrH/c1-7-21-35(22-8-1)41(36-23-9-2-10-24-36,37-25-11-3-12-26-37)33-19-20-34-42(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40;;/h1-18,21-32H,19-20,33-34H2;2*1H/q+2;;/p-2
• InChIKey: WTFXVDWCEPLDDY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl[4-(triphenylphosphaniumyl)butyl]phosphanium dibromide
• IUPAC Traditional name: triphenyl[4-(triphenylphosphaniumyl)butyl]phosphanium dibromide
• Synonyms: Tetramethylenebis(triphenylphosphonium bromide); 1,4-Bis(triphenylphosphonio)butane dibromide; Tetramethylenebis(triphenylphosphonium bromide) 98+%; 四亚甲基双(三苯基溴化磷鎓)

Database IDs

• CAS Number: 15546-42-6
• EC Number: 239-598-5
• MDL Number: MFCD00031714
• Beilstein Number: 3872522
• PubChem SID: 162076653
• PubChem CID: 3084237

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.66138
• LogD (pH = 7.4): 9.66138
• Log P: 9.66138
• Molar Refractivity: 181.9834 cm^3
• Polarizability: 71.815025 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 292-293°C; 292-293°C

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

REFERENCES

• Has found use in the synthesis of, e.g. squalene: Chem. Ind. (London), 1806 (1958), and in the conversion of ɑ-diketones to cyclohexa-1,3-dienes: Synthesis, 238 (1980).