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Molecule
Thallous Malonate
CAS: 2757-18-8 · C3H4O4Tl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2757-18-8
- Molecular Formula
- C3H4O4Tl2
- Molecular Mass
- 512.83 g/mol
Identifiers
CAS Registry Number
2757-18-8
SMILES
O=C(O)CC(=O)O.[Tl].[Tl]
InChI Key
WZABAHJTVPIBJC-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O4.2Tl/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;
Names and Synonyms
- Thallous Malonate Common Name
- Propanedioic acid, thallium(1+) salt (1:2) Synonym
- Malonic acid, thallium salt (1:2) Synonym
- Propanedioic acid, dithallium salt Synonym
- Thallium malonate Synonym
- Dithallium malonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 512.83 g/mol | CAS Common Chemistry |
| 513.959813608 g/mol | RDKit | |
| 512.827 g/mol | RDKit | |
| 514.837 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thallous_malonate | CAS Common Chemistry |
| Canonical SMILES | [Tl].O=C(O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O4.2Tl/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);; | CAS Common Chemistry |
| InChI Key | InChIKey=WZABAHJTVPIBJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, thallium(1+) salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -1.2159 | RDKit |
| Molar Refractivity | 31.396599999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 512.827 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 512.83 g/mol. Edit any field — others recompute live.
