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Molecule
Sodium Dichloroacetate
CAS: 2156-56-1 · C2H2Cl2NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2156-56-1
- Molecular Formula
- C2H2Cl2NaO2
- Molecular Mass
- 151.93 g/mol
Identifiers
CAS Registry Number
2156-56-1
SMILES
O=C(O)C(Cl)Cl.[Na]
InChI Key
ZOXHFYPCZQICQD-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);
Names and Synonyms
- Sodium Dichloroacetate Synonym
- Acetic acid, 2,2-dichloro-, sodium salt (1:1) Synonym
- Acetic acid, dichloro-, sodium salt Synonym
- Sodium dichloroacetate Synonym
- Dichloroacetic acid sodium salt Synonym
- CPC 211 Synonym
- Ceresine Synonym
- DCA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.93 g/mol | CAS Common Chemistry |
| 151.93200000000002 g/mol | RDKit | |
| 151.932 g/mol | RDKit | |
| 152.934 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=ZOXHFYPCZQICQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium dichloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.49389999999999995 | RDKit |
| 0.4939 | RDKit | |
| Molar Refractivity | 28.883799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 150.932953944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 151.93 g/mol. Edit any field — others recompute live.
