thallium(3+) ion trihydrate trinitrate

• ChemBase ID: 147228
• Molecular Formular: H6N3O12Tl
• Molecular Mass: 444.44384
• Monoisotopic Mass: 444.96957465
• SMILES: [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.[Tl+3]
• Canonical SMILES: [O-][N+](=O)[O-].[O-][N+](=O)[O-].[O-][N+](=O)[O-].O.O.O.[Tl+3]
• InChI: InChI=1S/3NO3.3H2O.Tl/c3*2-1(3)4;;;;/h;;;3*1H2;/q3*-1;;;;+3
• InChIKey: ZCPIKMRXMBJLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thallium(3+) ion trihydrate trinitrate
• IUPAC Traditional name: thallium(3+) ion trihydrate trinitrate
• Synonyms: TTN; Thallium trinitrate; Thallium(III) nitrate trihydrate; 硝酸铊(III) 三水合物; 三水硝酸铊(III)

Database IDs

• CAS Number: 13453-38-8
• EC Number: 237-325-4
• MDL Number: MFCD00149874
• PubChem SID: 162241419; 24850018
• PubChem CID: 11270721

CALCULATED PROPERTIES

• Acid pKa: -1.3999903
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8368004
• LogD (pH = 7.4): 0.8368004
• Log P: 0.8368004
• Molar Refractivity: 8.3471 cm^3
• Polarizability: 3.4222581 Å^3
• Polar Surface Area: 66.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 102-105 °C(lit.); 102-105°C; 105-107 °C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: QV2000000
• European Hazard Symbols: Nature polluting (N); Oxidising (O); Highly toxic (T+)
• UN Number: 2727; UN2727
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 26/28-33-51/53; 8-26/28-33-51/53
• Safety Statements: 13-28-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS03; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H272-H373-H411; H300-H330-H373-H411
• GHS Precautionary statements: P221-P301+P310-P304+P340-P320-P330-P405-P501A; P260-P264-P273-P284-P301 + P310-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2727 6.1/PG 2

Product Information

• Purity: 99.5% (metals basis)
• Grade: purum
• Linear Formula: Tl(NO3)3 · 3H2O

DETAILS

Sigma Aldrich - 163015

Packaging
25, 100 g in glass bottle
Application
Reagent for the rapid oxidation of styrene derivatives to carbonyl compounds,1 for the regioselective ring expansion of cyclic aralkyl ketones via oxidative rearrangement,2 for the selective hydrolysis of thioacetals to carbonyl compounds3 and for a general synthetic method to 19-norsteroids.4 Mediates ring contraction of cyclic ketones to a series of trans-fused 10-methyl-2-decalones.5

Sigma Aldrich - 88275

Other Notes
Review1,2

REFERENCES

• Versatile oxidizing agent in organic synthesis, soluble in both water and organic solvents: Pure. Appl. Chem., 463 (1975); Synthesis, 2001 (1999); Synlett, 1017 (2002).