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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 Weight:
151.93200000000002 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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.93 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)C(Cl)Cl | Legacy Database | |
| cas-inchi | InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6); | Legacy Database | |
| cas-inchi-key | InChIKey=ZOXHFYPCZQICQD-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Sodium dichloroacetate | Legacy Database | |
| LogP | 0.49389999999999995 | RDKit | |
| Molecular | Molecular Weight | 151.93200000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.932953944 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Molar | Molar Refractivity | 28.883799999999997 | RDKit |
