tetrabutylphosphanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 152422
• Molecular Formular: C23H43O3PS
• Molecular Mass: 430.624481
• Monoisotopic Mass: 430.26705287
• SMILES: CCCC[P+](CCCC)(CCCC)CCCC.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36P.C7H8O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-16H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: FBYJOCBDWDVDOJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylphosphanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: tetrabutylphosphonium tosylate
• Synonyms: p-Toluenesulfonic acid tetrabutylphosphonium salt; Tetrabutylphosphonium p-toluenesulfonate; 对甲苯磺酸 四丁基膦盐; 对甲苯磺酸四丁基磷

Database IDs

• CAS Number: 116237-97-9
• MDL Number: MFCD00210094
• PubChem SID: 162246567; 24888836
• PubChem CID: 16218643

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5721793
• LogD (pH = 7.4): 5.5721793
• Log P: 5.5721793
• Molar Refractivity: 83.0876 cm^3
• Polarizability: 33.34857 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-59 °C

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: ≥98.0% (NT)
• Impurities: ≤1.0% water
• Antion Traces: bromide (Br-): ≤250 mg/kg
• Linear Formula: (CH3CH2CH2CH2)4P(CH3C6H4SO3)

DETAILS

Sigma Aldrich - 86933

Application
Ionic liquid at ambient temperature
Packaging
5 g in glass bottle