tributyl[12-(tributylphosphaniumyl)dodecyl]phosphanium dibromide

• ChemBase ID: 139281
• Molecular Formular: C36H78Br2P2
• Molecular Mass: 732.760042
• Monoisotopic Mass: 730.39454976
• SMILES: CCCC[P+](CCCC)(CCCC)CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-]
• Canonical SMILES: CCCC[P+](CCCC)(CCCC)CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-]
• InChI: InChI=1S/C36H78P2.2BrH/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6;;/h7-36H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: ZQHJAOSIJREVKP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[12-(tributylphosphaniumyl)dodecyl]phosphanium dibromide
• IUPAC Traditional name: tributyl[12-(tributylphosphaniumyl)dodecyl]phosphanium dibromide
• Synonyms: Dodecamethylenebis(tributylphosphonium) dibromide; 1,12-Dodecanediylbis(tributylphosphonium) dibromide; 十二亚甲基双(三丁基膦)二溴化物; 1,12-十二烷二基双(三丁基膦)二溴化物

Database IDs

• CAS Number: 99372-74-4
• MDL Number: MFCD00674519
• PubChem SID: 24867615; 162233529
• PubChem CID: 11765500

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.458908
• LogD (pH = 7.4): 12.458908
• Log P: 12.458908
• Molar Refractivity: 182.777 cm^3
• Polarizability: 73.342094 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

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: ≥95.0% (AT)
• Empirical Formula (Hill Notation): C36H78Br2P2

DETAILS

Sigma Aldrich - 44065

Other Notes
Reagent for ion-pair chromatography1