bis(acetyloxy)thallanyl acetate hydrate

• ChemBase ID: 138485
• Molecular Formular: C6H11O7Tl
• Molecular Mass: 399.53064
• Monoisotopic Mass: 400.02490469
• SMILES: CC(=O)O[Tl](OC(=O)C)OC(=O)C.O
• Canonical SMILES: CC(=O)O[Tl](OC(=O)C)OC(=O)C.O
• InChI: InChI=1S/3C2H4O2.H2O.Tl/c3*1-2(3)4;;/h3*1H3,(H,3,4);1H2;/q;;;;+3/p-3
• InChIKey: IWTXITFTYPFDIU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(acetyloxy)thallanyl acetate hydrate
• IUPAC Traditional name: bis(acetyloxy)thallanyl acetate hydrate
• Synonyms: Thallic acetate; Thallium(III) acetate sesquihydrate; 醋酸铊(III); 乙酸铊(III) 倍半水合物

Database IDs

• CAS Number: 2570-63-0
• EC Number: 219-913-2
• MDL Number: MFCD00149571
• Beilstein Number: 3693590
• PubChem SID: 162232740; 24864869
• PubChem CID: 16717628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1401
• LogD (pH = 7.4): -0.1401
• Log P: -0.1401
• Molar Refractivity: 35.1483 cm^3
• Polarizability: 22.545073 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 182 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1707
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/28-33-51/53
• Safety Statements: 13-28-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H373-H411
• GHS Precautionary statements: P260-P264-P273-P284-P301 + P310-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1707 6.1/PG 2

Product Information

• Linear Formula: (CH3COO)3Tl · 1.5H2O

DETAILS

Sigma Aldrich - 400106

Other Notes
Hydration may vary slightly
Packaging
25 g in glass bottle