tetrapropylazanium hydrogen sulfate

• ChemBase ID: 158252
• Molecular Formular: C12H29NO4S
• Molecular Mass: 283.42796
• Monoisotopic Mass: 283.18172941
• SMILES: CCC[N+](CCC)(CCC)CCC.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CCC[N+](CCC)(CCC)CCC
• InChI: InChI=1S/C12H28N.H2O4S/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-5(2,3)4/h5-12H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: MOXJKKOSZCHGEU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapropylazanium hydrogen sulfate
• IUPAC Traditional name: tetrapropylammonium hydrogensulfate
• Synonyms: Tetrapropylammonium hydrogen sulfate; Tetrapropylammonium bisulfate; Tetra-n-propylammonium hydrogen sulfate; 硫酸氢化四丙铵; 四丙基硫酸氢铵; 四正丙基硫酸氢铵

Database IDs

• CAS Number: 56211-70-2
• MDL Number: MFCD00038764
• Beilstein Number: 6833419
• PubChem SID: 162252388; 24889054
• PubChem CID: 16218669

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.45484576
• LogD (pH = 7.4): -0.45484576
• Log P: -0.45484576
• Molar Refractivity: 72.9921 cm^3
• Polarizability: 24.346558 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160 °C; 158-160°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

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (T); 98%
• Grade: for ion pair chromatography
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• λ: 10 % in H2O
• Empirical Formula (Hill Notation): C12H29NO4S