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13453-38-8 molecular structure
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thallium(3+) ion trihydrate trinitrate

ChemBase ID: 147228
Molecular Formular: H6N3O12Tl
Molecular Mass: 444.44384
Monoisotopic Mass: 444.96957465
SMILES and InChIs

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

Cite this record

CBID:147228 http://www.chembase.cn/molecule-147228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
13453-38-8
EC Number
237-325-4
MDL Number
MFCD00149874
PubChem SID
24850018
162241419
PubChem CID
11270721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11270721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.3999903  H Acceptors
H Donor LogD (pH = 5.5) 0.8368004 
LogD (pH = 7.4) 0.8368004  Log P 0.8368004 
Molar Refractivity 8.3471 cm3 Polarizability 3.4222581 Å3
Polar Surface Area 66.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline expand Show data source
Melting Point
102-105 °C(lit.) expand Show data source
102-105°C expand Show data source
105-107 °C expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
QV2000000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Oxidising Oxidising (O) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2727 expand Show data source
UN2727 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
26/28-33-51/53 expand Show data source
8-26/28-33-51/53 expand Show data source
Safety Statements
13-28-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS03 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H330-H272-H373-H411 expand Show data source
H300-H330-H373-H411 expand Show data source
GHS Precautionary statements
P221-P301+P310-P304+P340-P320-P330-P405-P501A expand Show data source
P260-P264-P273-P284-P301 + P310-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2727 6.1/PG 2 expand Show data source
Purity
99.5% (metals basis) expand Show data source
Grade
purum expand Show data source
Linear Formula
Tl(NO3)3 · 3H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 163015 external link
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 external link
Other Notes
Review1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Versatile oxidizing agent in organic synthesis, soluble in both water and organic solvents: Pure. Appl. Chem., 463 (1975); Synthesis, 2001 (1999); Synlett, 1017 (2002).
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PATENTS

PATENTS

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INTERNET

INTERNET

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