{[2,5-bis(hexyloxy)-4-[(triphenylphosphaniumyl)methyl]phenyl]methyl}triphenylphosphanium dibromide

• ChemBase ID: 152923
• Molecular Formular: C56H62Br2O2P2
• Molecular Mass: 988.845802
• Monoisotopic Mass: 986.25917848
• SMILES: CCCCCCOc1cc(c(cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCC)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
• Canonical SMILES: CCCCCCOc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCC.[Br-].[Br-]
• InChI: InChI=1S/C56H62O2P2.2BrH/c1-3-5-7-27-41-57-55-43-48(46-60(52-35-21-12-22-36-52,53-37-23-13-24-38-53)54-39-25-14-26-40-54)56(58-42-28-8-6-4-2)44-47(55)45-59(49-29-15-9-16-30-49,50-31-17-10-18-32-50)51-33-19-11-20-34-51;;/h9-26,29-40,43-44H,3-8,27-28,41-42,45-46H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: GHLOHBCBJVAGES-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,5-bis(hexyloxy)-4-[(triphenylphosphaniumyl)methyl]phenyl]methyl}triphenylphosphanium dibromide
• IUPAC Traditional name: {[2,5-bis(hexyloxy)-4-[(triphenylphosphaniumyl)methyl]phenyl]methyl}triphenylphosphanium dibromide
• Synonyms: 1,4-Bis(hexyloxy)-2,5-xylenebis(triphenylphosphonium bromide); [[2,5-Bis(hexyloxy)-1,4-phenylene]bis(methylene)]bis[triphenylphosphonium bromide]; 1,4-二(己氧基)-2,5-二甲苯二(三苯基溴化膦); [[2,5-双(己氧基)-1,4-亚苯基]二(亚甲基)]二[三苯基溴化膦]

Database IDs

• CAS Number: 165377-28-6
• MDL Number: MFCD04039944
• PubChem SID: 162247065
• PubChem CID: 71311576

CALCULATED PROPERTIES

• Acid pKa: 11.2587805
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.842012
• LogD (pH = 7.4): 14.842012
• Log P: 14.842012
• Molar Refractivity: 256.6872 cm^3
• Polarizability: 101.14611 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 280-285 °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)5O]2C6H2[CH2P(C6H5)3Br]2

DETAILS

Sigma Aldrich - 575399

Packaging
1 g in glass bottle