{[2,5-bis(octyloxy)-3-[(triphenylphosphaniumyl)methyl]phenyl]methyl}triphenylphosphanium dibromide

• ChemBase ID: 141888
• Molecular Formular: C60H70Br2O2P2
• Molecular Mass: 1044.952122
• Monoisotopic Mass: 1042.32177874
• SMILES: CCCCCCCCOc1cc(c(c(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCC)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
• Canonical SMILES: CCCCCCCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(c(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCC.[Br-].[Br-]
• InChI: InChI=1S/C60H70O2P2.2BrH/c1-3-5-7-9-11-31-45-61-53-47-51(49-63(54-33-19-13-20-34-54,55-35-21-14-22-36-55)56-37-23-15-24-38-56)60(62-46-32-12-10-8-6-4-2)52(48-53)50-64(57-39-25-16-26-40-57,58-41-27-17-28-42-58)59-43-29-18-30-44-59;;/h13-30,33-44,47-48H,3-12,31-32,45-46,49-50H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: OIUNYEDNNJLODO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,5-bis(octyloxy)-3-[(triphenylphosphaniumyl)methyl]phenyl]methyl}triphenylphosphanium dibromide
• IUPAC Traditional name: {[2,5-bis(octyloxy)-3-[(triphenylphosphaniumyl)methyl]phenyl]methyl}triphenylphosphanium dibromide
• Synonyms: 1,4-Bis(octyloxy)-2,5-xylenebis(triphenylphosphonium bromide); 1,4-二(辛氧基)-2,5-二甲苯二(三苯基溴化膦)

Database IDs

• PubChem SID: 24879167; 162236121
• PubChem CID: 71310701

CALCULATED PROPERTIES

• Acid pKa: 12.3313
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 16.620287
• LogD (pH = 7.4): 16.620287
• Log P: 16.620287
• Molar Refractivity: 275.0912 cm^3
• Polarizability: 108.533966 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230.8-235.1 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)7O]2C6H2[CH2P(C6H5)3Br]2

DETAILS

Sigma Aldrich - 555061

Packaging
1 g in glass bottle