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Molecule
Sodium Iodoacetate
CAS: 305-53-3 · C2H3INaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 305-53-3
- Molecular Formula
- C2H3INaO2
- Molecular Mass
- 208.94 g/mol
Identifiers
CAS Registry Number
305-53-3
SMILES
O=C(O)CI.[Na]
InChI Key
ULJWHGFVIZDQNL-UHFFFAOYSA-N
InChI
InChI=1S/C2H3IO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);
Names and Synonyms
- Sodium Iodoacetate Synonym
- Acetic acid, 2-iodo-, sodium salt (1:1) Synonym
- Acetic acid, iodo-, sodium salt Synonym
- Sodium iodoacetate Synonym
- Sodium monoiodoacetate Synonym
- Iodoacetic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.94 g/mol | CAS Common Chemistry |
| 208.93800000000002 g/mol | RDKit | |
| 208.938 g/mol | RDKit | |
| 209.946 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CI | CAS Common Chemistry |
| InChI | InChI=1S/C2H3IO2.Na/c3-1-2(4)5;/h1H2,(H,4,5); | CAS Common Chemistry |
| InChI Key | InChIKey=ULJWHGFVIZDQNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium iodoacetate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.12520000000000003 | RDKit |
| 0.1252 | RDKit | |
| Molar Refractivity | 32.276799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 208.907546616 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 = 208.94 g/mol. Edit any field — others recompute live.
