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Thallous Malonate
CAS: 2757-18-8 | C3H4O4Tl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2757-18-8
Molecular Formula:
C3H4O4Tl2
Molecular Mass:
512.83 g/mol
Names and Synonyms:
Thallous Malonate
Propanedioic acid, thallium(1+) salt (1:2)
Malonic acid, thallium salt (1:2)
Propanedioic acid, dithallium salt
Thallium malonate
Dithallium malonate
Identifiers:
SMILES:
O=C(O)CC(=O)O.[Tl].[Tl]
InChI:
InChI=1S/C3H4O4.2Tl/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 512.83 g/mol | CAS Common Chemistry |
| 512.827 g/mol | RDKit | |
| 513.959813608 g/mol | RDKit | |
| 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 |
| Thallous malonate | 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 | RDKit |
