trihexyl(tetradecyl)phosphanium bromide

• ChemBase ID: 139341
• Molecular Formular: C32H68BrP
• Molecular Mass: 563.760081
• Monoisotopic Mass: 562.42420081
• SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
• InChI: InChI=1S/C32H68P.BrH/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
• InChIKey: RJELOMHXBLDMDB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trihexyl(tetradecyl)phosphanium bromide
• IUPAC Traditional name: trihexyl(tetradecyl)phosphanium bromide
• Synonyms: Tetradecyltrihexylphosphonium bromide; Trihexyltetradecylphosphonium bromide; 十四烷基三己基溴化膦; 三己基十四烷化膦溴化物

Database IDs

• CAS Number: 654057-97-3
• MDL Number: MFCD04117697
• PubChem SID: 162233589; 24890335
• PubChem CID: 16218822

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.685278
• LogD (pH = 7.4): 12.685278
• Log P: 12.685278
• Molar Refractivity: 156.7036 cm^3
• Polarizability: 62.90004 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.96 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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%; ≥95.0% (T)
• Linear Formula: [CH3(CH2)5]3P(Br)(CH2)13CH3

DETAILS

Sigma Aldrich - 96662

Packaging
50 g in poly bottle
Application
Reactant for:
• Preparation of ionic liquids via solvent-free anion metathesis reaction1
• Preparation of tetraalkylphosphonium tungstophosphate and isopolytungstate Lindquist cluster anion2