tetrabutylazanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 147378
• Molecular Formular: C23H43NO3S
• Molecular Mass: 413.65742
• Monoisotopic Mass: 413.29636524
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.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: REAVCZWUMGIGSW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: tetrabutylammonium tosylate
• Synonyms: p-Toluenesulfonic acid tetrabutylammonium salt; Tetrabutylammonium p-toluenesulfonate; 对甲苯磺酸 四丁基铵盐; 四丁基对甲苯磺酸铵

Database IDs

• CAS Number: 7182-86-7
• EC Number: 230-548-8
• MDL Number: MFCD00043227
• Beilstein Number: 3643278
• PubChem SID: 24861983; 24888828; 162241566; 24888806
• PubChem CID: 10971700

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble0.1 g/mL, clear, colorless
• Melting Point: 70-72 °C(lit.)

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: ≥99.0% (T); 99%
• Grade: electrochemical grade; puriss.; purum
• Linear Formula: (CH3CH2CH2CH2)4N(CH3C6H4SO3)

DETAILS

Sigma Aldrich - 358681

Packaging
2, 10 g in glass bottle

Sigma Aldrich - 86916

Other Notes
Supporting electrolyte1

Sigma Aldrich - 86887

Application
Supporting electrolyte