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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
Names and Synonyms:
Sodium Dichloroacetate
Acetic acid, 2,2-dichloro-, sodium salt (1:1)
Acetic acid, dichloro-, sodium salt
Sodium dichloroacetate
Dichloroacetic acid sodium salt
CPC 211
Ceresine
DCA
Identifiers:
SMILES:
O=C(O)C(Cl)Cl.[Na]
InChI:
InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);
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 | 151.93 g/mol | CAS Common Chemistry |
| 151.93200000000002 g/mol | RDKit | |
| 150.932953944 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 28.883799999999997 | RDKit |
