dioxo-1,3-dioxa-2λ6-thia-4-chromacyclobutan-4-yl potassium sulfate

• ChemBase ID: 126558
• Molecular Formular: CrKO8S2
• Molecular Mass: 283.2196
• Monoisotopic Mass: 282.80767314
• SMILES: [K]OS(=O)(=O)O[Cr]1OS(=O)(=O)O1
• Canonical SMILES: [K]OS(=O)(=O)O[Cr]1OS(=O)(=O)O1
• InChI: InChI=1S/Cr.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4
• InChIKey: OIDPCXKPHYRNKH-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dioxo-1,3-dioxa-2λ^6-thia-4-chromacyclobutan-4-yl potassium sulfate
• IUPAC Traditional name: chrome alum
• Synonyms: Chromium alum; Chrome alum

Database IDs

• CAS Number: 10141-00-1
• EC Number: 233-401-6
• PubChem SID: 162220890
• PubChem CID: 61489; 71308176
• Chemspider ID: 19968602
• MeSH Name: chrome+alum
• Wikipedia Title: Chrome_alum

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1274
• LogD (pH = 7.4): -0.1274
• Log P: -0.1274
• Molar Refractivity: 22.684 cm^3
• Polarizability: 17.798904 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2.440 kg kg^-1 in water
• Apperance: dark drown needles
• Melting Point: 89°C
• Boiling Point: 400°C
• Density: 1.83 g cm^-3

Safety Information

• RTECS: GB6845000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R36/37/38
• Safety Statements: S26
• GHS Pictograms: GHS exclamation mark
• GHS Signal Word: WARNING
• GHS Hazard statements: 315, 319
• GHS Precautionary statements: 305+351+338