tripotassium (sulfonatooxy)sulfonate hydrogen sulfate

• ChemBase ID: 158666
• Molecular Formular: HK3O11S3
• Molecular Mass: 390.49124
• Monoisotopic Mass: 389.75921889
• SMILES: OS(=O)(=O)[O-].[O-]S(=O)(=O)OS(=O)(=O)[O-].[K+].[K+].[K+]
• Canonical SMILES: [O-]S(=O)(=O)OS(=O)(=O)[O-].[O-]S(=O)(=O)O.[K+].[K+].[K+]
• InChI: InChI=1S/3K.H2O7S2.H2O4S/c;;;1-8(2,3)7-9(4,5)6;1-5(2,3)4/h;;;(H,1,2,3)(H,4,5,6);(H2,1,2,3,4)/q3*+1;;/p-3
• InChIKey: ZXJZSJHWYNTTSK-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium (sulfonatooxy)sulfonate hydrogen sulfate
• IUPAC Traditional name: tripotassium disulfate hydrogensulfate
• Synonyms: Potassium hydrogen sulfate, fused, ACS, mixture of potassium pyrosulfate, K2S2O7, and potassium bisulfate, KHSO4; Potassium hydrogensulfate, fused; 硫酸氢钾, ACS; 焦硫酸鉀

Database IDs

• MDL Number: MFCD00066385
• PubChem SID: 162252802; 24853397
• PubChem CID: 16211601

CALCULATED PROPERTIES

• Acid pKa: -3.4438145
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.8375955
• LogD (pH = 7.4): -5.8375964
• Log P: -1.0847987
• Molar Refractivity: 21.5192 cm^3
• Polarizability: 11.25267 Å^3
• Polar Surface Area: 123.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Fused Powder
• Melting Point: 214°C
• Density: 2.512 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: 2509; UN2509
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34-37
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2509 8/PG 2

Product Information

• Grade: ACS reagent
• Impurities: ≤0.002% H2SO4; ≤0.01% insolubles; ≤2.5% water
• Cation Traces: Ca: ≤0.002%; Fe: ≤0.002%; heavy metals: ≤0.001%; Mg: ≤0.001%; Na: ≤0.01%
• Antion Traces: chloride (Cl-): ≤0.002%; phosphate (PO43-): ≤0.001%
• Acid Value: 37.5-38.6%

DETAILS

Sigma Aldrich - 223697

Packaging
1 kg in glass bottle
5, 250 g in glass bottle