dialuminium(3+) ion hexadecahydrate trisulfate

• ChemBase ID: 158260
• Molecular Formular: Al2H38O28S3
• Molecular Mass: 636.442996
• Monoisotopic Mass: 636.03425084
• SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[AlH3+3].[AlH3+3]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• InChI: InChI=1S/2Al.3H2O4S.16H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);16*1H2/q2*+3;;;;;;;;;;;;;;;;;;;/p-6
• InChIKey: TYYRFZAVEXQXSN-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: dialuminium(3+) ion hexadecahydrate trisulfate
• IUPAC Traditional name: dialuminium(3+) ion hexadecahydrate trisulfate
• Synonyms: Aluminum sulfate hexadecahydrate; 硫酸铝 十六水合物

Database IDs

• CAS Number: 16828-11-8
• EC Number: 233-135-0
• MDL Number: MFCD00149137
• PubChem SID: 24845919; 162252396
• PubChem CID: 23065692

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 11.5274 cm^3
• Polarizability: 6.037845 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• pH: 3.0-4.0 (25 °C, 50 mg/mL in H2O)

Safety Information

• RTECS: WS5696000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (KT)
• Grade: purum p.a.; SAJ first grade; SAJ special grade
• Cation Traces: Ca: ≤100 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤100 mg/kg; K: ≤100 mg/kg; Na: ≤500 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤100 mg/kg
• Linear Formula: Al2(SO4)3 · 16H2O