({2-[(2-ethylhexyl)oxy]-5-methoxy-4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)triphenylphosphanium hydrate dibromide

• ChemBase ID: 138856
• Molecular Formular: C53H58Br2O3P2
• Molecular Mass: 964.781342
• Monoisotopic Mass: 962.22279298
• SMILES: CCCCC(CC)COc1cc(c(cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Br-].[Br-]
• Canonical SMILES: CCCCC(COc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC)CC.O.[Br-].[Br-]
• InChI: InChI=1S/C53H56O2P2.2BrH.H2O/c1-4-6-25-43(5-2)40-55-53-39-44(41-56(46-26-13-7-14-27-46,47-28-15-8-16-29-47)48-30-17-9-18-31-48)52(54-3)38-45(53)42-57(49-32-19-10-20-33-49,50-34-21-11-22-35-50)51-36-23-12-24-37-51;;;/h7-24,26-39,43H,4-6,25,40-42H2,1-3H3;2*1H;1H2/q+2;;;/p-2
• InChIKey: QTTDZVNBUAUZHC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[(2-ethylhexyl)oxy]-5-methoxy-4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)triphenylphosphanium hydrate dibromide
• IUPAC Traditional name: ({2-[(2-ethylhexyl)oxy]-5-methoxy-4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)triphenylphosphanium hydrate dibromide
• Synonyms: 2-(2-Ethylhexyloxy)-5-methoxy-1,4-xylenebis(triphenylphosphonium bromide) hydrate; 2-(2-乙基己氧基)-5-甲氧基-1,4-二甲苯二(三苯基溴化膦) 水合物

Database IDs

• MDL Number: MFCD10565647
• PubChem SID: 162233107; 24881518
• PubChem CID: 16217470

CALCULATED PROPERTIES

• Acid pKa: 11.365357
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.438518
• LogD (pH = 7.4): 13.438518
• Log P: 13.438518
• Molar Refractivity: 242.6842 cm^3
• Polarizability: 95.60541 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 240-245 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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

• Empirical Formula (Hill Notation): C53H56Br2O2P2 · xH2O