tetraethylazanium hydrogen sulfate

• ChemBase ID: 156591
• Molecular Formular: C8H21NO4S
• Molecular Mass: 227.32164
• Monoisotopic Mass: 227.11912916
• SMILES: CC[N+](CC)(CC)CC.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CC[N+](CC)(CC)CC
• InChI: InChI=1S/C8H20N.H2O4S/c1-5-9(6-2,7-3)8-4;1-5(2,3)4/h5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: CREVBWLEPKAZBH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraethylazanium hydrogen sulfate
• IUPAC Traditional name: tetraethylammonium hydrogensulfate
• Synonyms: Tetraethylammonium hydrogen sulfate; 四乙基硫酸氢铵

Database IDs

• CAS Number: 16873-13-5
• EC Number: 240-899-9
• MDL Number: MFCD00036150
• Beilstein Number: 6590581
• PubChem SID: 162250728; 24888711; 24888713; 24888714
• PubChem CID: 167582

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.5449352
• LogD (pH = 7.4): -2.5449352
• Log P: -2.5449352
• Molar Refractivity: 54.8961 cm^3
• Polarizability: 16.958946 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-244 °C; 240-245 °C; 243-245 °C
• Absorption Wavelength: λ: 210 nm Amax: 0.05; λ: 220 nm Amax: 0.04; λ: 230 nm Amax: 0.03; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

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% (T); ≥99.0%; ≥99.0% (T)
• Grade: for ion pair chromatography; puriss.; purum
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• Impurities: ≤1% water; ≤2% water
• λ: 10 % in H2O
• Linear Formula: (C2H5)4N(HSO4)