tributyl[8-(tributylphosphaniumyl)octyl]phosphanium dibromide

• ChemBase ID: 156590
• Molecular Formular: C32H70Br2P2
• Molecular Mass: 676.653722
• Monoisotopic Mass: 674.3319495
• SMILES: CCCC[P+](CCCC)(CCCC)CCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-]
• Canonical SMILES: CCCC[P+](CCCC)(CCCC)CCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-]
• InChI: InChI=1S/C32H70P2.2BrH/c1-7-13-25-33(26-14-8-2,27-15-9-3)31-23-21-19-20-22-24-32-34(28-16-10-4,29-17-11-5)30-18-12-6;;/h7-32H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: XFODVBVHRABGNB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[8-(tributylphosphaniumyl)octyl]phosphanium dibromide
• IUPAC Traditional name: tributyl[8-(tributylphosphaniumyl)octyl]phosphanium dibromide
• Synonyms: Octamethylene-bis(tributylphosphonium) dibromide; 1,8-Octanediyl-bis(tributylphosphonium) dibromide; 八亚甲基-双(三丁基膦)二溴化物; 1,8-辛烷-双(三丁基膦)二溴化物

Database IDs

• CAS Number: 131526-14-2
• MDL Number: MFCD00210074
• PubChem SID: 162250727; 24886732
• PubChem CID: 16218495

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 10.680633
• LogD (pH = 7.4): 10.680633
• Log P: 10.680633
• Molar Refractivity: 164.373 cm^3
• Polarizability: 65.95472 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false
• H Acceptors: 0

PROPERTIES

Physical Property

• Absorption Wavelength: λ: 240 nm Amax: 0.04; λ: 250 nm Amax: 0.03; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT)
• Grade: for ion pair chromatography; puriss. p.a.
• Suitability: corresponds to standard for filter test
• λ: 10 % in H2O
• Empirical Formula (Hill Notation): C32H70Br2P2

DETAILS

Sigma Aldrich - 74826

Other Notes
Reagent used in ion-pair chromatography1